iterations/neb2_max2_image03_iter12_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 04:53:12
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.77 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.77 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.78 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.20 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.552 0.388 0.335- 71 1.07 69 1.44 73 1.86 66 1.95
66 0.464 0.568 0.304- 69 0.99 65 1.95 62 2.20
67 0.245 0.510 0.331- 70 0.98 68 1.55
68 0.100 0.645 0.330- 70 0.97 67 1.55
69 0.432 0.522 0.326- 66 0.99 65 1.44
70 0.151 0.552 0.318- 68 0.97 67 0.98
71 0.596 0.342 0.368- 65 1.07
72 0.349 0.457 0.398-
73 0.467 0.477 0.389- 65 1.86
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660872320 0.662958870 0.000624230
0.411078960 0.913017480 0.000549620
0.410996160 0.663080450 0.000580010
0.160841880 0.913043180 0.000869660
0.910862530 0.412889660 0.000674300
0.911150290 0.162717560 0.001041970
0.661068260 0.412868930 0.000695560
0.161001890 0.163033490 0.000670300
0.910943410 0.912991310 0.001066440
0.910672980 0.663136320 0.000549880
0.660849110 0.912958590 0.000802420
0.160900650 0.663050440 0.000505550
0.661055010 0.162744140 0.000881950
0.411152610 0.412816330 0.000625230
0.411087230 0.162767080 0.000805090
0.160982870 0.412857510 0.000461070
0.744459370 0.745795740 0.079712080
0.744710950 0.495489590 0.079673300
0.494471880 0.746130810 0.079563020
0.994528870 0.495763160 0.079382590
0.494568580 0.995796310 0.079925930
0.244697160 0.245909950 0.079700980
0.244521260 0.996280330 0.079599580
0.994961160 0.245564510 0.079874110
0.494515960 0.495783250 0.079501020
0.244373170 0.745784740 0.079609950
0.244457570 0.495684080 0.079306520
0.994637140 0.745598320 0.079729950
0.744869860 0.245400070 0.079876310
0.744487830 0.995716000 0.080045210
0.494599450 0.245666470 0.079796160
0.994938370 0.995107510 0.080327690
0.328324140 0.328214250 0.157176820
0.077811670 0.578330140 0.156733670
0.077800210 0.328290110 0.157312190
0.827900140 0.578125950 0.157150590
0.578151200 0.078754000 0.157779380
0.578034890 0.828671470 0.157557120
0.327856570 0.078913610 0.157597460
0.827730950 0.829171030 0.157498040
0.578553970 0.578328880 0.157050070
0.579008220 0.328218160 0.157224220
0.327972040 0.578566750 0.156785830
0.828553390 0.327830340 0.157548000
0.327392650 0.830016250 0.156955050
0.077908810 0.078548700 0.157755870
0.078433480 0.827870570 0.158020290
0.828331390 0.078351690 0.157932240
0.412517520 0.409862920 0.235240990
0.411760050 0.160720800 0.236830860
0.160634490 0.409874840 0.235274470
0.661768180 0.161215900 0.237015240
0.161356520 0.660812800 0.235898550
0.910887480 0.911693370 0.237131130
0.909289490 0.662158060 0.235442410
0.661008810 0.911856820 0.236910490
0.161269410 0.160802550 0.236816370
0.910772710 0.411299220 0.236579820
0.911299450 0.161341620 0.237054100
0.662106130 0.411158830 0.236599200
0.411317510 0.911946080 0.236659720
0.412086320 0.662972200 0.235084480
0.161545450 0.911838480 0.236835830
0.661360710 0.661654300 0.236591430
0.552270600 0.387649860 0.334776770
0.463698370 0.567584490 0.303888190
0.245039810 0.510023030 0.330521950
0.100383950 0.645219190 0.330422230
0.432469750 0.522091810 0.326328390
0.151028000 0.551745670 0.317553850
0.595805620 0.342450350 0.367528300
0.348504190 0.456877680 0.398383930
0.466905140 0.476864460 0.389308210
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66087232 0.66295887 0.00062423
0.41107896 0.91301748 0.00054962
0.41099616 0.66308045 0.00058001
0.16084188 0.91304318 0.00086966
0.91086253 0.41288966 0.00067430
0.91115029 0.16271756 0.00104197
0.66106826 0.41286893 0.00069556
0.16100189 0.16303349 0.00067030
0.91094341 0.91299131 0.00106644
0.91067298 0.66313632 0.00054988
0.66084911 0.91295859 0.00080242
0.16090065 0.66305044 0.00050555
0.66105501 0.16274414 0.00088195
0.41115261 0.41281633 0.00062523
0.41108723 0.16276708 0.00080509
0.16098287 0.41285751 0.00046107
0.74445937 0.74579574 0.07971208
0.74471095 0.49548959 0.07967330
0.49447188 0.74613081 0.07956302
0.99452887 0.49576316 0.07938259
0.49456858 0.99579631 0.07992593
0.24469716 0.24590995 0.07970098
0.24452126 0.99628033 0.07959958
0.99496116 0.24556451 0.07987411
0.49451596 0.49578325 0.07950102
0.24437317 0.74578474 0.07960995
0.24445757 0.49568408 0.07930652
0.99463714 0.74559832 0.07972995
0.74486986 0.24540007 0.07987631
0.74448783 0.99571600 0.08004521
0.49459945 0.24566647 0.07979616
0.99493837 0.99510751 0.08032769
0.32832414 0.32821425 0.15717682
0.07781167 0.57833014 0.15673367
0.07780021 0.32829011 0.15731219
0.82790014 0.57812595 0.15715059
0.57815120 0.07875400 0.15777938
0.57803489 0.82867147 0.15755712
0.32785657 0.07891361 0.15759746
0.82773095 0.82917103 0.15749804
0.57855397 0.57832888 0.15705007
0.57900822 0.32821816 0.15722422
0.32797204 0.57856675 0.15678583
0.82855339 0.32783034 0.15754800
0.32739265 0.83001625 0.15695505
0.07790881 0.07854870 0.15775587
0.07843348 0.82787057 0.15802029
0.82833139 0.07835169 0.15793224
0.41251752 0.40986292 0.23524099
0.41176005 0.16072080 0.23683086
0.16063449 0.40987484 0.23527447
0.66176818 0.16121590 0.23701524
0.16135652 0.66081280 0.23589855
0.91088748 0.91169337 0.23713113
0.90928949 0.66215806 0.23544241
0.66100881 0.91185682 0.23691049
0.16126941 0.16080255 0.23681637
0.91077271 0.41129922 0.23657982
0.91129945 0.16134162 0.23705410
0.66210613 0.41115883 0.23659920
0.41131751 0.91194608 0.23665972
0.41208632 0.66297220 0.23508448
0.16154545 0.91183848 0.23683583
0.66136071 0.66165430 0.23659143
0.55227060 0.38764986 0.33477677
0.46369837 0.56758449 0.30388819
0.24503981 0.51002303 0.33052195
0.10038395 0.64521919 0.33042223
0.43246975 0.52209181 0.32632839
0.15102800 0.55174567 0.31755385
0.59580562 0.34245035 0.36752830
0.34850419 0.45687768 0.39838393
0.46690514 0.47686446 0.38930821
position of ions in cartesian coordinates (Angst):
11.00210335 6.36542367 0.01813539
9.61885679 8.76637050 0.01596779
8.23242560 6.36659102 0.01685069
6.84464605 8.76661725 0.02526572
12.38747360 3.96437507 0.01959004
11.00384767 1.56233856 0.03027174
9.61791487 3.96417603 0.02020770
2.68877953 1.56537198 0.01947383
15.16065835 8.76611922 0.03098265
13.77260170 6.36712746 0.01597534
12.38770674 8.76580506 0.02331224
5.45947560 6.36630288 0.01468745
8.23121392 1.56259377 0.02562277
6.84683373 3.96367099 0.01816444
5.45997358 1.56281403 0.02338981
4.07345539 3.96406638 0.01339520
12.38802649 7.16078488 2.31582820
11.00325634 4.75746129 2.31470155
9.61829791 7.16400207 2.31149765
13.77447888 4.76008799 2.30625572
11.00337800 9.56117444 2.32204106
4.07612197 2.36111332 2.31550572
8.23381178 9.56582177 2.31255981
12.39230816 2.35779656 2.32053557
8.23099766 4.76028088 2.30969640
6.84356037 7.16067927 2.31286108
5.45807583 4.75932870 2.30404571
15.16062775 7.15888935 2.31634737
9.61865963 2.35621769 2.32059948
13.77376227 9.56040334 2.32550643
6.84541367 2.35877553 2.31827093
16.54710895 9.55456090 2.33371316
5.45953554 3.15136104 4.56636576
4.06863381 5.55285784 4.55349118
2.68242257 3.15208941 4.57029858
12.38365693 5.55089731 4.56560372
6.84647270 0.75615939 4.58387158
11.00231250 7.95651922 4.57741439
4.07236623 0.75769189 4.57858637
13.77343676 7.96131576 4.57569798
9.62030608 5.55284575 4.56268337
8.23886626 3.15139858 4.56774284
6.84344818 5.55512966 4.55500656
11.00339848 3.14767492 4.57714943
8.23092204 7.96943117 4.55992281
1.29919782 0.75418820 4.58318856
5.45884242 7.94882935 4.59087060
9.61796499 0.75229660 4.58831253
6.84559427 3.93531371 6.83431820
5.45608962 1.54316660 6.88050776
4.05305866 3.93542816 6.83529088
8.23064905 1.54792032 6.88586445
5.45212554 6.34481810 6.85342191
15.15284319 8.75365700 6.88923133
13.75184015 6.35773466 6.84016994
12.38336971 8.75522638 6.88282121
2.67937840 1.54395152 6.88008679
12.37766125 3.94910440 6.87321444
10.99787394 1.54912742 6.88699342
9.61994177 3.94775644 6.87377748
9.61556232 8.75608341 6.87553573
8.24391201 6.36555166 6.82977121
6.84576827 8.75505028 6.88065215
11.00028626 6.35289779 6.87355174
8.27188558 3.72203421 9.72607271
8.28735268 5.44968310 8.82868495
5.54401830 4.89700465 9.60245993
4.68968644 6.19509549 9.59956282
7.68893777 5.01288348 9.48062689
4.73300620 5.29760609 9.22570534
8.50399276 3.28804947 10.67758366
6.39650888 4.38672764 11.57401414
7.82000394 4.57863143 11.31034258
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227920E+04 (-0.2538600E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14390.723079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846979
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404302.75836911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96273102
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00169682
eigenvalues EBANDS = 2474.80637551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.92015585 eV
energy without entropy = 4227.92185266 energy(sigma->0) = 4227.92072145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4329986E+04 (-0.3926123E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14390.723079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846979
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404302.75836911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96273102
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00283667
eigenvalues EBANDS = -1855.18419201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.06587819 eV
energy without entropy = -102.06871485 energy(sigma->0) = -102.06682374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3235917E+03 (-0.3029167E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14390.723079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846979
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404302.75836911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96273102
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00797771
eigenvalues EBANDS = -2178.78100365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.65754878 eV
energy without entropy = -425.66552649 energy(sigma->0) = -425.66020802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8553328E+01 (-0.8444220E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14390.723079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846979
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404302.75836911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96273102
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00885876
eigenvalues EBANDS = -2187.33521318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.21087726 eV
energy without entropy = -434.21973602 energy(sigma->0) = -434.21383018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.2935627E+00 (-0.2927618E+00)
number of electron 674.0000010 magnetization 69.7901076
augmentation part 188.6741014 magnetization 54.5686463
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14390.723079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98680E+01 rms(broyden)= 0.98676E+01
rms(prec ) = 0.99372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846979
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404302.75836911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96273102
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00885363
eigenvalues EBANDS = -2187.62877077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50443999 eV
energy without entropy = -434.51329361 energy(sigma->0) = -434.50739119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.5658264E+02 (-0.1147480E+02)
number of electron 674.0000010 magnetization 66.6044270
augmentation part 198.5467361 magnetization 48.0167016
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.149965 electrons x Angstroem
Tr[quadrupol] -14381.639541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000658 eV
added-field ion interaction 1.290176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67879E+01 rms(broyden)= 0.67877E+01
rms(prec ) = 0.70153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
1.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94183254
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403575.53501880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.12596333
PAW double counting = 51999.46827492 -50290.69624116
entropy T*S EENTRO = 0.00180277
eigenvalues EBANDS = -2777.62913388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.92179851 eV
energy without entropy = -377.92360129 energy(sigma->0) = -377.92239944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10140
total energy-change (2. order) :-0.1584471E+03 (-0.1890865E+02)
number of electron 674.0000010 magnetization 63.9297007
augmentation part 192.9273089 magnetization 50.8453078
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.671613 electrons x Angstroem
Tr[quadrupol] -14402.108060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.208807 eV
added-field ion interaction -46.897607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96349E+01 rms(broyden)= 0.96347E+01
rms(prec ) = 0.11372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
1.3708 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.54590078
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404354.26054044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.63617552
PAW double counting = 56867.65580832 -55203.12138636
entropy T*S EENTRO = -0.00236259
eigenvalues EBANDS = -2051.22317781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.36886083 eV
energy without entropy = -536.36649823 energy(sigma->0) = -536.36807330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) : 0.6269029E+02 (-0.9096075E+01)
number of electron 674.0000010 magnetization 62.5054392
augmentation part 198.8245967 magnetization 48.7658480
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.694730 electrons x Angstroem
Tr[quadrupol] -14397.598487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.212436 eV
added-field ion interaction 79.463506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75710E+01 rms(broyden)= 0.75702E+01
rms(prec ) = 0.95696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
1.6095 0.4618 0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.90338478
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403872.60668018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.18501566
PAW double counting = 59779.70300537 -58148.57423407
entropy T*S EENTRO = -0.00474641
eigenvalues EBANDS = -2566.68503376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -473.67856684 eV
energy without entropy = -473.67382043 energy(sigma->0) = -473.67698470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.4894527E+02 (-0.4142970E+01)
number of electron 674.0000010 magnetization 60.3024948
augmentation part 201.0693342 magnetization 50.4802011
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.799658 electrons x Angstroem
Tr[quadrupol] -14385.263038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094750 eV
added-field ion interaction -58.438664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58530E+01 rms(broyden)= 0.58524E+01
rms(prec ) = 0.81292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7841
1.9640 0.7323 0.3096 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.11890128
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403658.81469308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.66652655
PAW double counting = 60780.56166629 -59160.36409847
entropy T*S EENTRO = 0.01137399
eigenvalues EBANDS = -2583.31369954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.73330122 eV
energy without entropy = -424.74467521 energy(sigma->0) = -424.73709255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) : 0.2107482E+02 (-0.4609165E+01)
number of electron 674.0000011 magnetization 58.0100087
augmentation part 200.7043184 magnetization 40.9437293
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.141642 electrons x Angstroem
Tr[quadrupol] -14399.702722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038129 eV
added-field ion interaction 37.071513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48004E+01 rms(broyden)= 0.48001E+01
rms(prec ) = 0.58837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7546
2.2272 0.8102 0.3641 0.2617 0.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.68569809
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403923.63614710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85115427
PAW double counting = 61619.17656211 -60004.82060397
entropy T*S EENTRO = 0.00831250
eigenvalues EBANDS = -2387.32417647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.65847881 eV
energy without entropy = -403.66679131 energy(sigma->0) = -403.66124965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9616
total energy-change (2. order) : 0.2376127E+02 (-0.7987532E+00)
number of electron 674.0000011 magnetization 57.0453501
augmentation part 200.7195336 magnetization 42.1571738
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.126266 electrons x Angstroem
Tr[quadrupol] -14399.061399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction 1.839743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31427E+01 rms(broyden)= 0.31426E+01
rms(prec ) = 0.36368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
1.9352 0.8176 0.8176 0.2818 0.2818 0.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49159130
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403989.66485458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.86266998
PAW double counting = 62240.01117767 -60629.46652746
entropy T*S EENTRO = 0.01276019
eigenvalues EBANDS = -2260.54474406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.89720519 eV
energy without entropy = -379.90996538 energy(sigma->0) = -379.90145859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.4970026E+01 (-0.5839368E+00)
number of electron 674.0000010 magnetization 55.9462157
augmentation part 200.9725508 magnetization 40.4271236
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.183103 electrons x Angstroem
Tr[quadrupol] -14396.293332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000981 eV
added-field ion interaction -0.609960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23828E+01 rms(broyden)= 0.23828E+01
rms(prec ) = 0.29431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
1.8402 0.9072 0.9072 0.3886 0.2681 0.2681 0.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04137374
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403928.47538181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53169201
PAW double counting = 61617.17540376 -59997.77637103
entropy T*S EENTRO = -0.00592656
eigenvalues EBANDS = -2324.81869156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.92717969 eV
energy without entropy = -374.92125313 energy(sigma->0) = -374.92520417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) : 0.1069918E+01 (-0.3017309E+00)
number of electron 674.0000010 magnetization 54.6784334
augmentation part 200.8203559 magnetization 38.5976255
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.006470 electrons x Angstroem
Tr[quadrupol] -14394.986066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.036358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14719E+01 rms(broyden)= 0.14719E+01
rms(prec ) = 0.16012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
1.9230 0.9233 0.9233 0.5900 0.2729 0.2729 0.1131 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61595504
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403909.58053389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.57378901
PAW double counting = 61525.06802544 -59903.44859523
entropy T*S EENTRO = -0.00156514
eigenvalues EBANDS = -2343.48505863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.85726166 eV
energy without entropy = -373.85569652 energy(sigma->0) = -373.85673994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) :-0.2119974E+01 (-0.1347533E+00)
number of electron 674.0000010 magnetization 53.3650895
augmentation part 200.8125460 magnetization 37.3021436
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.290237 electrons x Angstroem
Tr[quadrupol] -14394.872594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002464 eV
added-field ion interaction -1.631013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12381E+01 rms(broyden)= 0.12380E+01
rms(prec ) = 0.13631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
1.9545 0.9225 0.9225 0.5348 0.3051 0.3051 0.1131 0.2380 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01883689
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403910.70794674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.30853176
PAW double counting = 61668.91518881 -60048.40911372
entropy T*S EENTRO = -0.01658403
eigenvalues EBANDS = -2339.48687015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.97723542 eV
energy without entropy = -375.96065139 energy(sigma->0) = -375.97170741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) :-0.4603356E+01 (-0.9739663E-01)
number of electron 674.0000010 magnetization 50.8712837
augmentation part 200.7681857 magnetization 34.6705101
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.328880 electrons x Angstroem
Tr[quadrupol] -14395.318649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003164 eV
added-field ion interaction -1.848173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11410E+01 rms(broyden)= 0.11409E+01
rms(prec ) = 0.12862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
2.0134 1.0246 1.0246 0.6582 0.6582 0.4859 0.2748 0.2748 0.1131 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80097731
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403924.33108194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.03079523
PAW double counting = 61731.86702152 -60111.78865260
entropy T*S EENTRO = -0.00292050
eigenvalues EBANDS = -2326.55745252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58059174 eV
energy without entropy = -380.57767124 energy(sigma->0) = -380.57961824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11543
total energy-change (2. order) :-0.6003513E+01 (-0.2553545E+00)
number of electron 674.0000010 magnetization 47.7421341
augmentation part 200.5490465 magnetization 32.2616146
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.182365 electrons x Angstroem
Tr[quadrupol] -14396.323927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000973 eV
added-field ion interaction -0.480710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11132E+01 rms(broyden)= 0.11132E+01
rms(prec ) = 0.11755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7367
2.1929 1.3767 1.3767 0.9299 0.5607 0.5607 0.1131 0.2781 0.2781 0.2304
0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17063181
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403958.73071510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.29681667
PAW double counting = 61777.53360799 -60157.57187413
entropy T*S EENTRO = -0.00105006
eigenvalues EBANDS = -2295.68224401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.58410508 eV
energy without entropy = -386.58305502 energy(sigma->0) = -386.58375506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) :-0.5022562E+01 (-0.1799629E+00)
number of electron 674.0000010 magnetization 45.9860501
augmentation part 200.3633615 magnetization 31.0825005
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.087578 electrons x Angstroem
Tr[quadrupol] -14396.941008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -0.753451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94876E+00 rms(broyden)= 0.94873E+00
rms(prec ) = 0.10128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
2.2532 1.4338 1.4338 0.9971 0.5151 0.5151 0.5114 0.1131 0.2751 0.2751
0.2372 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89863939
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403988.88954430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.28372565
PAW double counting = 61798.27155465 -60178.19101700
entropy T*S EENTRO = -0.00427777
eigenvalues EBANDS = -2267.37646948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.60666710 eV
energy without entropy = -391.60238933 energy(sigma->0) = -391.60524118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) :-0.1446305E+01 (-0.5128428E-01)
number of electron 674.0000010 magnetization 43.7473393
augmentation part 200.2939877 magnetization 29.2083282
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.142024 electrons x Angstroem
Tr[quadrupol] -14396.820125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000590 eV
added-field ion interaction -1.645604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82220E+00 rms(broyden)= 0.82219E+00
rms(prec ) = 0.86890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
2.1942 1.5657 1.1971 1.1971 0.6488 0.6488 0.5652 0.1131 0.2754 0.2754
0.3024 0.2234 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00612064
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403991.15182886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.72480343
PAW double counting = 61725.51402321 -60104.46382088
entropy T*S EENTRO = -0.00074850
eigenvalues EBANDS = -2266.08224259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05297179 eV
energy without entropy = -393.05222329 energy(sigma->0) = -393.05272229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.2887614E+01 (-0.7386142E-01)
number of electron 674.0000010 magnetization 42.2079506
augmentation part 200.2341923 magnetization 28.3522714
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.181690 electrons x Angstroem
Tr[quadrupol] -14396.755278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction -1.021026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68981E+00 rms(broyden)= 0.68980E+00
rms(prec ) = 0.76029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
2.1049 2.1049 1.0482 1.0482 0.7341 0.7341 0.4613 0.4613 0.1131 0.2782
0.2782 0.2474 0.2027 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63032330
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403990.34355328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.02402409
PAW double counting = 61588.52566358 -59965.71128922
entropy T*S EENTRO = -0.00070904
eigenvalues EBANDS = -2270.46576712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.94058593 eV
energy without entropy = -395.93987689 energy(sigma->0) = -395.94034958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10748
total energy-change (2. order) :-0.2105102E+01 (-0.3261204E-01)
number of electron 674.0000010 magnetization 41.7394494
augmentation part 200.2025534 magnetization 28.4309262
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.204243 electrons x Angstroem
Tr[quadrupol] -14396.573897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001220 eV
added-field ion interaction -7.241566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61695E+00 rms(broyden)= 0.61695E+00
rms(prec ) = 0.67255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
2.1122 2.1122 1.0390 1.0390 0.7655 0.7655 0.4457 0.4457 0.1131 0.2844
0.2844 0.2488 0.2488 0.2073 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.40952784
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403992.09334207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.47133711
PAW double counting = 61522.57407405 -59898.88095008
entropy T*S EENTRO = -0.00975855
eigenvalues EBANDS = -2263.91729807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.04568801 eV
energy without entropy = -398.03592946 energy(sigma->0) = -398.04243516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10453
total energy-change (2. order) :-0.6096130E+00 (-0.5356115E-02)
number of electron 674.0000010 magnetization 38.9273200
augmentation part 200.1926113 magnetization 25.8267267
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.211260 electrons x Angstroem
Tr[quadrupol] -14396.522098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001306 eV
added-field ion interaction -10.641989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59730E+00 rms(broyden)= 0.59730E+00
rms(prec ) = 0.64470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
2.2351 2.2351 1.1078 1.1078 0.9758 0.9758 0.5536 0.5536 0.5669 0.1131
0.3367 0.2764 0.2764 0.2440 0.2028 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.00902045
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403993.00328134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.94910760
PAW double counting = 61517.33489901 -59893.56272650
entropy T*S EENTRO = -0.01334370
eigenvalues EBANDS = -2259.76969830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.65530102 eV
energy without entropy = -398.64195732 energy(sigma->0) = -398.65085312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12586
total energy-change (2. order) :-0.2267818E+01 (-0.5924477E-01)
number of electron 674.0000010 magnetization 34.4640847
augmentation part 200.1746457 magnetization 22.6063535
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.191930 electrons x Angstroem
Tr[quadrupol] -14396.947301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001078 eV
added-field ion interaction -10.240876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56327E+00 rms(broyden)= 0.56327E+00
rms(prec ) = 0.58811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8036
3.1277 2.1082 1.3809 1.3809 0.9071 0.9071 0.6641 0.5919 0.5919 0.3978
0.1131 0.2770 0.2770 0.2800 0.2413 0.2023 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.41036142
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403998.94029147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.24706284
PAW double counting = 61508.15676682 -59884.33231523
entropy T*S EENTRO = -0.02211763
eigenvalues EBANDS = -2254.84330720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.92311868 eV
energy without entropy = -400.90100106 energy(sigma->0) = -400.91574614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13774
total energy-change (2. order) :-0.3301146E+01 (-0.1203954E+00)
number of electron 674.0000010 magnetization 29.1239394
augmentation part 200.1295567 magnetization 18.9597972
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.196754 electrons x Angstroem
Tr[quadrupol] -14397.409526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001133 eV
added-field ion interaction -9.911222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53148E+00 rms(broyden)= 0.53146E+00
rms(prec ) = 0.56576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
4.4465 2.1081 1.4821 1.4821 0.8772 0.8772 0.7313 0.6290 0.6290 0.4790
0.1131 0.2765 0.2765 0.3226 0.2646 0.2365 0.2030 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.73996030
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404003.15884230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.72793273
PAW double counting = 61465.63642284 -59841.56767033
entropy T*S EENTRO = -0.01521179
eigenvalues EBANDS = -2251.98757813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.22426491 eV
energy without entropy = -404.20905312 energy(sigma->0) = -404.21919431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14195
total energy-change (2. order) :-0.3702565E+01 (-0.1458676E+00)
number of electron 674.0000010 magnetization 24.4516322
augmentation part 200.0006178 magnetization 16.2756762
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.232948 electrons x Angstroem
Tr[quadrupol] -14397.739781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001588 eV
added-field ion interaction -11.039442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57121E+00 rms(broyden)= 0.57119E+00
rms(prec ) = 0.63501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
6.2024 2.0779 1.5650 1.5650 0.9180 0.9180 0.6372 0.6372 0.6744 0.4859
0.4859 0.1131 0.2769 0.2769 0.3150 0.2449 0.2148 0.2029 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.61128520
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404001.59879019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80082099
PAW double counting = 61390.90395069 -59766.43569012
entropy T*S EENTRO = -0.02115229
eigenvalues EBANDS = -2253.58797549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.92682945 eV
energy without entropy = -407.90567717 energy(sigma->0) = -407.91977869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13588
total energy-change (2. order) :-0.2200582E+01 (-0.8673276E-01)
number of electron 674.0000010 magnetization 22.3979845
augmentation part 199.9608631 magnetization 16.2585668
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.254288 electrons x Angstroem
Tr[quadrupol] -14398.044614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001892 eV
added-field ion interaction -9.774670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57149E+00 rms(broyden)= 0.57148E+00
rms(prec ) = 0.62576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
6.7201 2.0597 1.5964 1.5964 0.9563 0.9563 0.6382 0.6382 0.6288 0.5000
0.5000 0.1131 0.2772 0.2772 0.3249 0.2477 0.2195 0.2021 0.2052 0.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.87575270
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403993.68801313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85109109
PAW double counting = 61340.42542147 -59716.02785958
entropy T*S EENTRO = -0.02802632
eigenvalues EBANDS = -2262.93649976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12741177 eV
energy without entropy = -410.09938545 energy(sigma->0) = -410.11806966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11339
total energy-change (2. order) :-0.9656452E+00 (-0.1445443E-01)
number of electron 674.0000010 magnetization 23.5789626
augmentation part 199.9547661 magnetization 18.5245403
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.265782 electrons x Angstroem
Tr[quadrupol] -14398.113667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002067 eV
added-field ion interaction -9.423503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57178E+00 rms(broyden)= 0.57177E+00
rms(prec ) = 0.61902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
6.6398 2.0838 1.5381 1.5381 0.8977 0.8977 0.5682 0.6332 0.6332 0.6787
0.5824 0.5824 0.1131 0.3266 0.2768 0.2768 0.2559 0.2360 0.2113 0.2026
0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.22674509
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403987.43022535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86585796
PAW double counting = 61328.51296645 -59704.37426081
entropy T*S EENTRO = -0.02678411
eigenvalues EBANDS = -2269.26807795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09305696 eV
energy without entropy = -411.06627286 energy(sigma->0) = -411.08412893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10294
total energy-change (2. order) : 0.8400686E-01 (-0.3856260E-02)
number of electron 674.0000010 magnetization 26.2740135
augmentation part 199.9632278 magnetization 20.4368175
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.252720 electrons x Angstroem
Tr[quadrupol] -14398.137477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001868 eV
added-field ion interaction -8.960385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53247E+00 rms(broyden)= 0.53247E+00
rms(prec ) = 0.57245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
6.5750 1.7843 2.0772 1.4923 1.4923 0.8664 0.8664 0.6380 0.6380 0.7247
0.6472 0.6472 0.1131 0.3627 0.2767 0.2767 0.3145 0.2546 0.2388 0.2114
0.2028 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.69006073
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403992.40313660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99621269
PAW double counting = 61328.90987993 -59704.51200683
entropy T*S EENTRO = -0.02896103
eigenvalues EBANDS = -2265.06182075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00905011 eV
energy without entropy = -410.98008907 energy(sigma->0) = -410.99939643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11569
total energy-change (2. order) : 0.4296124E+00 (-0.1072081E-01)
number of electron 674.0000010 magnetization 28.2729310
augmentation part 199.9612982 magnetization 20.8315707
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.234595 electrons x Angstroem
Tr[quadrupol] -14398.166877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction -9.017687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50100E+00 rms(broyden)= 0.50100E+00
rms(prec ) = 0.53298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
6.5052 2.8948 2.0745 1.4751 1.4751 0.8713 0.8713 0.6536 0.6536 0.6996
0.6996 0.6834 0.4160 0.1131 0.3290 0.2767 0.2767 0.2685 0.2474 0.2028
0.2104 0.2282 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.63301712
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404000.79693177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60057239
PAW double counting = 61347.69027258 -59723.15132782
entropy T*S EENTRO = -0.01945515
eigenvalues EBANDS = -2256.93630683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57943772 eV
energy without entropy = -410.55998257 energy(sigma->0) = -410.57295267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) : 0.6593897E-01 (-0.4272824E-02)
number of electron 674.0000010 magnetization 32.3657757
augmentation part 199.9575299 magnetization 24.0036868
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.231309 electrons x Angstroem
Tr[quadrupol] -14398.165960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001565 eV
added-field ion interaction -9.581481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49502E+00 rms(broyden)= 0.49502E+00
rms(prec ) = 0.52351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
6.2958 4.6840 2.0847 1.4507 1.4507 0.9196 0.9196 0.7013 0.7013 0.7044
0.7044 0.6368 0.4788 0.1131 0.3609 0.2768 0.2768 0.3045 0.2523 0.2356
0.2111 0.2027 0.1790 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.06926837
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404004.42341311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81168389
PAW double counting = 61367.68122850 -59743.25624908
entropy T*S EENTRO = -0.01094166
eigenvalues EBANDS = -2252.78579744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51349875 eV
energy without entropy = -410.50255709 energy(sigma->0) = -410.50985153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) : 0.2695751E+00 (-0.8414569E-02)
number of electron 674.0000010 magnetization 26.5777249
augmentation part 199.9454971 magnetization 16.9502217
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.224727 electrons x Angstroem
Tr[quadrupol] -14398.242533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001477 eV
added-field ion interaction -9.308855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58654E+00 rms(broyden)= 0.58653E+00
rms(prec ) = 0.60404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9486
7.0464 2.0657 1.5480 1.5480 1.4649 1.4649 0.9298 0.9298 0.8246 0.8246
0.6505 0.6505 0.6359 0.5247 0.1131 0.3629 0.2767 0.2767 0.3070 0.2534
0.2372 0.2113 0.2028 0.1799 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.34198263
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -404010.36599593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39237046
PAW double counting = 61408.47680402 -59784.36640628
entropy T*S EENTRO = -0.00978845
eigenvalues EBANDS = -2247.11361181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24392361 eV
energy without entropy = -410.23413516 energy(sigma->0) = -410.24066079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12362
total energy-change (2. order) :-0.8793895E+00 (-0.1927207E-01)
number of electron 674.0000010 magnetization 16.4544631
augmentation part 199.9574884 magnetization 8.6823291
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.220448 electrons x Angstroem
Tr[quadrupol] -14398.007425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001422 eV
added-field ion interaction -9.131605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50421E+00 rms(broyden)= 0.50421E+00
rms(prec ) = 0.52802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
9.8809 2.0904 2.0904 2.0667 1.4927 1.4927 1.0882 1.0882 0.8446 0.8446
0.6459 0.6459 0.5909 0.5909 0.3973 0.1131 0.2767 0.2767 0.3248 0.2932
0.2525 0.2375 0.2113 0.2028 0.1797 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.51928816
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403993.29223597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24356647
PAW double counting = 61352.46572270 -59728.25559260
entropy T*S EENTRO = -0.01554793
eigenvalues EBANDS = -2264.18923568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12331309 eV
energy without entropy = -411.10776515 energy(sigma->0) = -411.11813044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14907
total energy-change (2. order) :-0.7078988E+00 (-0.8548500E-01)
number of electron 674.0000010 magnetization 7.5739130
augmentation part 199.9811813 magnetization 4.5295785
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.197283 electrons x Angstroem
Tr[quadrupol] -14397.478176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001139 eV
added-field ion interaction -5.817589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58939E+00 rms(broyden)= 0.58936E+00
rms(prec ) = 0.59735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
15.1340 2.1908 2.1908 2.1233 1.5119 1.5119 1.1507 1.1507 0.8017 0.8017
0.6547 0.6547 0.6025 0.6025 0.4899 0.1131 0.3511 0.2767 0.2767 0.3102
0.2736 0.2540 0.2364 0.2112 0.2028 0.1796 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83358701
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403945.65651826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17530147
PAW double counting = 61267.51487524 -59643.97911495
entropy T*S EENTRO = -0.01260081
eigenvalues EBANDS = -2314.10746336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83121191 eV
energy without entropy = -411.81861110 energy(sigma->0) = -411.82701164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13999
total energy-change (2. order) :-0.1073517E+01 (-0.3323690E-01)
number of electron 674.0000010 magnetization 5.3772915
augmentation part 200.0309633 magnetization 4.2531516
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.174695 electrons x Angstroem
Tr[quadrupol] -14396.923497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000893 eV
added-field ion interaction -3.066597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36919E+00 rms(broyden)= 0.36917E+00
rms(prec ) = 0.38005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
15.9792 2.1808 2.1808 2.1275 1.5190 1.5190 1.1547 1.1547 0.7394 0.7394
0.6744 0.6744 0.6131 0.6131 0.4993 0.1131 0.2767 0.2767 0.3393 0.2999
0.2999 0.2569 0.2347 0.2106 0.2028 0.1986 0.1832 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58482459
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403909.42289088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88225861
PAW double counting = 61196.37852289 -59573.06071195
entropy T*S EENTRO = 0.01620803
eigenvalues EBANDS = -2352.68366203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90472900 eV
energy without entropy = -412.92093703 energy(sigma->0) = -412.91013168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10731
total energy-change (2. order) :-0.5970786E+00 (-0.3074172E-02)
number of electron 674.0000010 magnetization 5.6531086
augmentation part 200.0480927 magnetization 4.8359430
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.174523 electrons x Angstroem
Tr[quadrupol] -14396.640250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000891 eV
added-field ion interaction -3.584296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29116E+00 rms(broyden)= 0.29115E+00
rms(prec ) = 0.30146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
15.8793 2.1881 2.1881 2.1074 1.5299 1.5299 1.1592 1.1592 0.6883 0.6883
0.6992 0.6992 0.6039 0.6039 0.4782 0.3275 0.3275 0.1131 0.3369 0.2767
0.2767 0.2999 0.2567 0.2567 0.2352 0.2112 0.2028 0.1795 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06712737
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403898.16098254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21138958
PAW double counting = 61189.15955140 -59565.93283904
entropy T*S EENTRO = 0.00681779
eigenvalues EBANDS = -2363.25359396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50180764 eV
energy without entropy = -413.50862543 energy(sigma->0) = -413.50408024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.4656037E-01 (-0.7269238E-03)
number of electron 674.0000010 magnetization 6.4963507
augmentation part 200.0540611 magnetization 5.6639870
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.176216 electrons x Angstroem
Tr[quadrupol] -14396.543474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000908 eV
added-field ion interaction -4.144821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27174E+00 rms(broyden)= 0.27174E+00
rms(prec ) = 0.28212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
16.9359 2.3464 2.3464 1.8879 1.6355 1.6355 1.1941 1.1941 0.9103 0.9103
0.7019 0.7019 0.6358 0.6358 0.6208 0.6208 0.4620 0.1131 0.3540 0.2767
0.2767 0.3107 0.2726 0.2530 0.2369 0.2112 0.2028 0.1852 0.1798 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.50658513
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403895.54814748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12968715
PAW double counting = 61208.00060431 -59584.94670292
entropy T*S EENTRO = 0.00740050
eigenvalues EBANDS = -2365.09851646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54836801 eV
energy without entropy = -413.55576851 energy(sigma->0) = -413.55083484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11693
total energy-change (2. order) :-0.3265059E+00 (-0.2851247E-02)
number of electron 674.0000010 magnetization 3.1746402
augmentation part 200.0922047 magnetization 2.3005489
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.162191 electrons x Angstroem
Tr[quadrupol] -14396.145074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000770 eV
added-field ion interaction -3.814946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24211E+00 rms(broyden)= 0.24211E+00
rms(prec ) = 0.24830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
20.1465 2.1500 2.1500 1.9657 1.9657 1.5566 1.3158 1.3158 0.9652 0.9652
0.6511 0.6511 0.6874 0.6874 0.6311 0.6311 0.5348 0.1131 0.3715 0.2767
0.2767 0.3354 0.3081 0.2601 0.2502 0.2371 0.2113 0.2028 0.1850 0.1796
0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83659948
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403880.01652277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59578602
PAW double counting = 61287.42053983 -59665.30673902
entropy T*S EENTRO = 0.01059427
eigenvalues EBANDS = -2379.81585347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87487391 eV
energy without entropy = -413.88546818 energy(sigma->0) = -413.87840533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12560
total energy-change (2. order) :-0.5028008E+00 (-0.5021944E-02)
number of electron 674.0000010 magnetization 1.2601714
augmentation part 200.1590314 magnetization 0.9490577
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.130455 electrons x Angstroem
Tr[quadrupol] -14395.530834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000498 eV
added-field ion interaction -1.511561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11873E+00 rms(broyden)= 0.11873E+00
rms(prec ) = 0.12376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
21.4781 2.2519 2.2519 1.9231 1.9231 1.4322 1.4322 1.4584 1.0515 1.0515
0.7581 0.7581 0.6469 0.6469 0.6419 0.6419 0.6235 0.4323 0.1131 0.3661
0.2767 0.2767 0.3125 0.2972 0.2534 0.2523 0.2366 0.2112 0.2028 0.1850
0.1796 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.14025560
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403849.41802129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84050533
PAW double counting = 61300.25379563 -59678.79847296
entropy T*S EENTRO = -0.00095012
eigenvalues EBANDS = -2411.79550869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37767475 eV
energy without entropy = -414.37672463 energy(sigma->0) = -414.37735805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11869
total energy-change (2. order) :-0.6230712E+00 (-0.2844795E-02)
number of electron 674.0000010 magnetization 1.0743971
augmentation part 200.1937082 magnetization 1.1365515
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.082612 electrons x Angstroem
Tr[quadrupol] -14394.647344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction -3.668523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11036E+00 rms(broyden)= 0.11036E+00
rms(prec ) = 0.11945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
21.6550 2.3639 2.3639 1.8723 1.8723 1.4709 1.4709 1.4327 1.0985 1.0985
0.7961 0.7961 0.6416 0.6416 0.6748 0.6300 0.6300 0.1131 0.4078 0.2767
0.2767 0.3758 0.3544 0.3189 0.2846 0.2560 0.2452 0.2370 0.2113 0.2028
0.1850 0.1796 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98359161
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403824.84968825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09343478
PAW double counting = 61300.86067016 -59679.64533874
entropy T*S EENTRO = -0.00159950
eigenvalues EBANDS = -2433.84253782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00074600 eV
energy without entropy = -414.99914650 energy(sigma->0) = -415.00021283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.4018188E+00 (-0.1652480E-02)
number of electron 674.0000010 magnetization 1.3684406
augmentation part 200.2013435 magnetization 1.4619820
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.058754 electrons x Angstroem
Tr[quadrupol] -14394.204729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -3.310249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99058E-01 rms(broyden)= 0.99056E-01
rms(prec ) = 0.11025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
21.7985 2.4631 2.4631 1.8022 1.8022 1.5354 1.5354 1.3421 1.1451 1.1451
0.8484 0.8484 0.7248 0.6396 0.6396 0.6362 0.6362 0.5002 0.5002 0.1131
0.3686 0.2767 0.2767 0.3180 0.2983 0.2576 0.2503 0.2369 0.2113 0.2028
0.1796 0.1850 0.1947 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34196485
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403811.20123598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65778852
PAW double counting = 61308.41274328 -59687.25687282
entropy T*S EENTRO = -0.00210272
eigenvalues EBANDS = -2447.75557169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40256482 eV
energy without entropy = -415.40046209 energy(sigma->0) = -415.40186391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.1594018E+00 (-0.1492081E-02)
number of electron 674.0000010 magnetization 1.1407607
augmentation part 200.2001772 magnetization 1.1609095
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.048391 electrons x Angstroem
Tr[quadrupol] -14393.800625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -3.015162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76507E-01 rms(broyden)= 0.76506E-01
rms(prec ) = 0.83968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
22.3665 2.5144 2.5144 1.7947 1.7947 1.5277 1.5277 1.4064 1.4064 0.9379
0.9379 0.7895 0.7895 0.7114 0.7114 0.6472 0.6472 0.5925 0.5096 0.1131
0.2767 0.2767 0.3615 0.3530 0.3132 0.2878 0.2541 0.2497 0.2367 0.2112
0.2028 0.1850 0.1796 0.1711 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.63708445
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403800.31398693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48990288
PAW double counting = 61315.63079971 -59694.46004425
entropy T*S EENTRO = -0.00249523
eigenvalues EBANDS = -2458.94394902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56196665 eV
energy without entropy = -415.55947142 energy(sigma->0) = -415.56113491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11599
total energy-change (2. order) :-0.3384216E-01 (-0.1838335E-02)
number of electron 674.0000010 magnetization 0.6300682
augmentation part 200.2004923 magnetization 0.6543571
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.047380 electrons x Angstroem
Tr[quadrupol] -14393.269203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -2.810780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61847E-01 rms(broyden)= 0.61845E-01
rms(prec ) = 0.63991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
22.7356 2.4745 2.4745 1.8391 1.8391 1.9677 1.5664 1.3539 1.3539 0.9981
0.9981 0.7554 0.7554 0.7506 0.7506 0.6433 0.6433 0.5896 0.5896 0.4662
0.1131 0.3795 0.2767 0.2767 0.3314 0.3088 0.2836 0.2546 0.2488 0.2368
0.2112 0.2028 0.1850 0.1796 0.1705 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84146857
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403784.66624701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44387926
PAW double counting = 61311.15173564 -59689.85704007
entropy T*S EENTRO = -0.00196890
eigenvalues EBANDS = -2474.90835806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59580881 eV
energy without entropy = -415.59383992 energy(sigma->0) = -415.59515252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.9826522E-01 (-0.8286321E-03)
number of electron 674.0000010 magnetization 0.5604767
augmentation part 200.2025120 magnetization 0.6575643
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.043594 electrons x Angstroem
Tr[quadrupol] -14392.937189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -2.586209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62854E-01 rms(broyden)= 0.62854E-01
rms(prec ) = 0.66566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
22.9160 2.8666 2.6921 2.6921 1.8768 1.8768 1.4137 1.4137 1.2660 1.0822
1.0822 0.8451 0.8451 0.6410 0.6410 0.6674 0.6674 0.6740 0.6740 0.5038
0.1131 0.3790 0.3790 0.2767 0.2767 0.3175 0.3059 0.2818 0.2537 0.2486
0.2368 0.2112 0.2028 0.1850 0.1796 0.1706 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06605019
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403774.08488034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33498388
PAW double counting = 61300.20986539 -59678.78289645
entropy T*S EENTRO = -0.00150903
eigenvalues EBANDS = -2485.83640943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69407403 eV
energy without entropy = -415.69256501 energy(sigma->0) = -415.69357102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12314
total energy-change (2. order) :-0.8987878E-01 (-0.2349831E-02)
number of electron 674.0000010 magnetization 0.5449185
augmentation part 200.1977219 magnetization 0.5981059
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.047738 electrons x Angstroem
Tr[quadrupol] -14392.333628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -2.832044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55062E-01 rms(broyden)= 0.55061E-01
rms(prec ) = 0.59718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
22.9702 3.9493 2.3826 2.3826 1.8495 1.8495 1.4985 1.4985 1.4955 1.1340
1.1340 0.8784 0.8784 0.7044 0.7044 0.6464 0.6464 0.6962 0.5988 0.5988
0.4680 0.1131 0.3882 0.3525 0.2767 0.2767 0.3127 0.3019 0.2771 0.2535
0.2484 0.2367 0.2112 0.2028 0.1850 0.1796 0.1706 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82020408
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403756.95856299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25069110
PAW double counting = 61289.83992194 -59668.17791756
entropy T*S EENTRO = -0.00073693
eigenvalues EBANDS = -2502.95827421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78395281 eV
energy without entropy = -415.78321588 energy(sigma->0) = -415.78370717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11663
total energy-change (2. order) :-0.1193186E+00 (-0.9819780E-03)
number of electron 674.0000010 magnetization 0.4561948
augmentation part 200.1960930 magnetization 0.4727798
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.061976 electrons x Angstroem
Tr[quadrupol] -14391.927640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -3.306860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41604E-01 rms(broyden)= 0.41603E-01
rms(prec ) = 0.46920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
23.0639 5.0064 2.3855 2.3855 1.8097 1.8097 1.9026 1.3970 1.3970 0.9952
0.9952 0.9735 0.9735 0.8590 0.7818 0.7818 0.6449 0.6449 0.6268 0.6268
0.4834 0.4114 0.1131 0.3686 0.2767 0.2767 0.3296 0.3064 0.2930 0.2721
0.2537 0.2481 0.2367 0.2112 0.2028 0.1850 0.1796 0.1706 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34534253
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403745.05943591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10918858
PAW double counting = 61292.28566878 -59670.58413310
entropy T*S EENTRO = -0.00087530
eigenvalues EBANDS = -2514.39974879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90327144 eV
energy without entropy = -415.90239615 energy(sigma->0) = -415.90297968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.1308977E+00 (-0.6026806E-03)
number of electron 674.0000010 magnetization 0.4514157
augmentation part 200.1940054 magnetization 0.4360822
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.074101 electrons x Angstroem
Tr[quadrupol] -14391.650003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction -3.732730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30517E-01 rms(broyden)= 0.30516E-01
rms(prec ) = 0.37292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
23.0685 5.7814 2.5030 2.5030 1.8102 1.8102 1.8772 1.3749 1.3749 1.1580
1.0132 1.0132 0.8300 0.8300 0.8114 0.8114 0.6434 0.6434 0.6377 0.6377
0.4965 0.4965 0.1131 0.3816 0.3816 0.2767 0.2767 0.3248 0.3067 0.2894
0.2725 0.2534 0.2484 0.2367 0.2112 0.2028 0.1850 0.1796 0.1706 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91942388
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.51610502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95082376
PAW double counting = 61292.24946668 -59670.51668051
entropy T*S EENTRO = -0.00106478
eigenvalues EBANDS = -2522.52075487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03416910 eV
energy without entropy = -416.03310432 energy(sigma->0) = -416.03381417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.3162618E-01 (-0.1826032E-03)
number of electron 674.0000010 magnetization 0.4290520
augmentation part 200.1914418 magnetization 0.3901064
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.080907 electrons x Angstroem
Tr[quadrupol] -14391.579307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -3.834187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26757E-01 rms(broyden)= 0.26757E-01
rms(prec ) = 0.31427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
23.0266 7.0587 2.5795 2.5795 1.8114 1.8114 1.8647 1.3742 1.3742 1.1504
1.1504 1.0126 1.0126 0.8176 0.8176 0.8121 0.6446 0.6446 0.6762 0.6762
0.5730 0.5730 0.4249 0.1131 0.3842 0.2767 0.2767 0.3443 0.3096 0.3020
0.2804 0.2028 0.2112 0.2367 0.2479 0.2558 0.2542 0.1850 0.1796 0.1706
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81793597
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403734.17439650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91025440
PAW double counting = 61293.77419082 -59672.04171386
entropy T*S EENTRO = -0.00126254
eigenvalues EBANDS = -2524.75152534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06579528 eV
energy without entropy = -416.06453274 energy(sigma->0) = -416.06537443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.5418034E-01 (-0.1953151E-03)
number of electron 674.0000010 magnetization 0.2815047
augmentation part 200.1895778 magnetization 0.2209584
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.090624 electrons x Angstroem
Tr[quadrupol] -14391.498845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction -4.024284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21973E-01 rms(broyden)= 0.21973E-01
rms(prec ) = 0.24392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
22.9904 9.6241 2.7610 2.7610 1.8169 1.8169 1.9301 1.3903 1.3903 1.4326
1.4326 1.0214 1.0214 0.8468 0.8468 0.7510 0.7075 0.7075 0.6444 0.6444
0.6118 0.6118 0.4800 0.1131 0.4001 0.3678 0.2767 0.2767 0.3283 0.3082
0.2970 0.2760 0.2028 0.2112 0.2367 0.2539 0.2482 0.2457 0.1850 0.1796
0.1706 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62779041
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403731.92008434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84714943
PAW double counting = 61299.29062596 -59677.59760089
entropy T*S EENTRO = -0.00152475
eigenvalues EBANDS = -2526.76705320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11997562 eV
energy without entropy = -416.11845087 energy(sigma->0) = -416.11946737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.1201210E+00 (-0.1871475E-03)
number of electron 674.0000010 magnetization 0.1354403
augmentation part 200.1916226 magnetization 0.0852233
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.104274 electrons x Angstroem
Tr[quadrupol] -14391.422358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction -4.319337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15318E-01 rms(broyden)= 0.15318E-01
rms(prec ) = 0.17283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
23.1403 10.5006 2.7575 2.7575 1.8155 1.8155 1.8230 1.8230 1.3925 1.3925
1.3160 1.0307 1.0307 0.8573 0.8573 0.7411 0.7241 0.7241 0.6442 0.6442
0.6244 0.6244 0.4998 0.4730 0.1131 0.3877 0.3632 0.2767 0.2767 0.3258
0.3055 0.2987 0.2756 0.2028 0.2112 0.2367 0.2536 0.2486 0.2441 0.1850
0.1796 0.1706 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33265937
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403729.78872575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72377891
PAW double counting = 61302.96062474 -59681.30126827
entropy T*S EENTRO = -0.00162353
eigenvalues EBANDS = -2528.56626382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24009658 eV
energy without entropy = -416.23847305 energy(sigma->0) = -416.23955540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.3052834E-01 (-0.3720351E-04)
number of electron 674.0000010 magnetization 0.0285030
augmentation part 200.1931374 magnetization 0.0043822
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.109956 electrons x Angstroem
Tr[quadrupol] -14391.420577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -4.554719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77314E-02 rms(broyden)= 0.77310E-02
rms(prec ) = 0.84210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
23.2315 10.9391 2.6586 2.6586 1.8117 1.8117 2.0833 2.0833 1.3889 1.3889
1.0475 1.0475 1.1243 0.8824 0.8824 0.8345 0.8345 0.6445 0.6445 0.7114
0.7114 0.6187 0.6187 0.4916 0.1131 0.3930 0.3701 0.2767 0.2767 0.3358
0.3140 0.3082 0.2926 0.2746 0.2028 0.2112 0.2367 0.2537 0.2485 0.2436
0.1850 0.1796 0.1706 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09724174
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403729.85417479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69694838
PAW double counting = 61301.35223152 -59679.68159758
entropy T*S EENTRO = -0.00158407
eigenvalues EBANDS = -2528.28041186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27062491 eV
energy without entropy = -416.26904085 energy(sigma->0) = -416.27009689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.1074650E-01 (-0.2100314E-04)
number of electron 674.0000010 magnetization -0.0008075
augmentation part 200.1928621 magnetization -0.0024046
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.116263 electrons x Angstroem
Tr[quadrupol] -14391.446817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -4.815962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64590E-02 rms(broyden)= 0.64587E-02
rms(prec ) = 0.70187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
23.5078 11.0747 2.6593 1.9362 1.4946 1.4946 1.6810 1.6810 1.4519 1.4519
1.0119 1.0119 0.9490 0.7523 0.7523 0.6568 0.4800 0.4800 0.5600 0.5600
0.4237 0.4237 0.3542 0.3542 0.1679 0.1706 0.1796 0.1848 0.2035 0.2035
0.2085 0.3112 0.3056 0.3056 0.2948 0.2765 0.2539 0.2539 0.2453 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.83595767
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403730.97448442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69671635
PAW double counting = 61299.63893762 -59677.95291032
entropy T*S EENTRO = -0.00150067
eigenvalues EBANDS = -2526.92480940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28137142 eV
energy without entropy = -416.27987075 energy(sigma->0) = -416.28087119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8970
total energy-change (2. order) :-0.4735791E-02 (-0.6469410E-05)
number of electron 674.0000010 magnetization 0.0212867
augmentation part 200.1935434 magnetization 0.0284440
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.120181 electrons x Angstroem
Tr[quadrupol] -14391.481044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction -4.619673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53261E-02 rms(broyden)= 0.53259E-02
rms(prec ) = 0.66466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
23.3386 11.6218 2.6981 2.2639 1.7717 1.7717 1.4805 1.4805 1.4781 1.4781
1.1161 1.1161 0.9697 0.7621 0.7621 0.7765 0.4835 0.4835 0.5831 0.5831
0.5675 0.4121 0.3659 0.3576 0.3388 0.1679 0.1706 0.1798 0.1847 0.2052
0.2052 0.2080 0.3082 0.3082 0.3010 0.2826 0.2732 0.2539 0.2539 0.2454
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.03221917
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403731.53428994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69082469
PAW double counting = 61301.42441041 -59679.77323101
entropy T*S EENTRO = -0.00155107
eigenvalues EBANDS = -2526.52521122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28610721 eV
energy without entropy = -416.28455614 energy(sigma->0) = -416.28559018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9218
total energy-change (2. order) :-0.6402884E-02 (-0.9126635E-05)
number of electron 674.0000010 magnetization -0.0124890
augmentation part 200.1918233 magnetization -0.0123770
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.125563 electrons x Angstroem
Tr[quadrupol] -14391.521611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -4.826571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32595E-02 rms(broyden)= 0.32592E-02
rms(prec ) = 0.35023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
23.3623 11.6776 2.7148 2.3343 1.8513 1.8513 1.4905 1.4905 1.4239 1.4239
1.4520 1.0629 1.0629 0.7695 0.7695 0.5115 0.5115 0.6892 0.6170 0.6170
0.5397 0.5397 0.4074 0.3622 0.3622 0.1685 0.1685 0.1709 0.1784 0.1855
0.2011 0.2099 0.3264 0.3062 0.3062 0.2999 0.2829 0.2732 0.2540 0.2387
0.2435 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.82528223
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403733.26674982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69508904
PAW double counting = 61301.41069616 -59679.76795812
entropy T*S EENTRO = -0.00158330
eigenvalues EBANDS = -2524.58800805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29251009 eV
energy without entropy = -416.29092680 energy(sigma->0) = -416.29198233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8234
total energy-change (2. order) :-0.2242003E-02 (-0.3858409E-05)
number of electron 674.0000010 magnetization -0.0246603
augmentation part 200.1919352 magnetization -0.0179115
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.130217 electrons x Angstroem
Tr[quadrupol] -14391.568461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000496 eV
added-field ion interaction -4.616945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26504E-02 rms(broyden)= 0.26501E-02
rms(prec ) = 0.29850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
23.3897 11.7237 2.8683 2.6123 1.4986 1.4986 1.8432 1.7465 1.7465 1.4467
1.4467 1.0669 1.0669 0.7706 0.7706 0.7300 0.7300 0.5110 0.5110 0.5851
0.5851 0.5426 0.4044 0.3706 0.3706 0.3711 0.1679 0.1706 0.1825 0.1825
0.1932 0.1932 0.2088 0.3169 0.3169 0.3073 0.2987 0.2835 0.2720 0.2514
0.2514 0.2403 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.03487371
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403734.33568782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69785375
PAW double counting = 61300.29286728 -59678.65360621
entropy T*S EENTRO = -0.00159313
eigenvalues EBANDS = -2523.73018143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29475209 eV
energy without entropy = -416.29315896 energy(sigma->0) = -416.29422105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7043
total energy-change (2. order) :-0.1175818E-02 (-0.1707234E-05)
number of electron 674.0000010 magnetization -0.0102002
augmentation part 200.1921070 magnetization -0.0009157
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.133516 electrons x Angstroem
Tr[quadrupol] -14391.608056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000522 eV
added-field ion interaction -4.335535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25610E-02 rms(broyden)= 0.25608E-02
rms(prec ) = 0.28922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
23.3075 11.8449 3.2265 2.6042 1.5167 1.5167 1.7468 1.7468 1.7267 1.4165
1.4165 1.1858 1.1858 0.8578 0.8578 0.7482 0.7482 0.4817 0.4817 0.5944
0.5944 0.5728 0.5728 0.4074 0.3564 0.3564 0.3650 0.1679 0.1706 0.1824
0.1824 0.1934 0.1934 0.2090 0.3212 0.3082 0.3009 0.2835 0.2756 0.2727
0.2514 0.2514 0.2435 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31625838
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403735.13671562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69989261
PAW double counting = 61299.46712390 -59677.82851982
entropy T*S EENTRO = -0.00158613
eigenvalues EBANDS = -2523.21310300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29592791 eV
energy without entropy = -416.29434178 energy(sigma->0) = -416.29539920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6633
total energy-change (2. order) :-0.7090415E-03 (-0.9806591E-06)
number of electron 674.0000010 magnetization -0.0014124
augmentation part 200.1917524 magnetization 0.0040588
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.135330 electrons x Angstroem
Tr[quadrupol] -14391.639495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -3.990671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17774E-02 rms(broyden)= 0.17771E-02
rms(prec ) = 0.19405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
19.5314 11.6780 2.8110 2.7139 2.0985 1.6899 1.6899 1.4000 1.4000 1.0407
1.0407 1.0167 0.7935 0.7935 0.6882 0.5397 0.5397 0.6211 0.5675 0.5675
0.1081 0.4451 0.3945 0.3696 0.3696 0.1678 0.1704 0.1795 0.1853 0.3300
0.2100 0.3125 0.2952 0.2828 0.2763 0.2342 0.2594 0.2594 0.2436 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66110814
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403735.65359123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70171587
PAW double counting = 61299.08687097 -59677.44596132
entropy T*S EENTRO = -0.00159563
eigenvalues EBANDS = -2523.04590551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29663695 eV
energy without entropy = -416.29504133 energy(sigma->0) = -416.29610508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6722
total energy-change (2. order) :-0.7843986E-03 (-0.8920759E-06)
number of electron 674.0000010 magnetization 0.0036993
augmentation part 200.1913171 magnetization 0.0065903
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.137229 electrons x Angstroem
Tr[quadrupol] -14391.712246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -2.818355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11970E-02 rms(broyden)= 0.11966E-02
rms(prec ) = 0.12884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
19.7902 11.8266 3.0619 2.7044 2.2574 1.7538 1.7538 1.3800 1.3800 1.0619
1.0619 1.0907 0.8059 0.8059 0.6883 0.6883 0.5448 0.5448 0.6033 0.5035
0.5035 0.1063 0.4464 0.3802 0.3802 0.3473 0.1678 0.1703 0.1795 0.1853
0.2098 0.3146 0.3146 0.2308 0.2900 0.2799 0.2763 0.2609 0.2438 0.2473
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83340883
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.19183427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70372211
PAW double counting = 61298.63052094 -59676.98616405
entropy T*S EENTRO = -0.00158484
eigenvalues EBANDS = -2523.68621183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29742135 eV
energy without entropy = -416.29583651 energy(sigma->0) = -416.29689307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6580
total energy-change (2. order) :-0.5527829E-03 (-0.6180487E-06)
number of electron 674.0000010 magnetization -0.0089682
augmentation part 200.1912380 magnetization -0.0076213
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.139712 electrons x Angstroem
Tr[quadrupol] -14391.459548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000571 eV
added-field ion interaction -7.871513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15320E-02 rms(broyden)= 0.15316E-02
rms(prec ) = 0.21254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
19.6992 11.8590 3.2173 2.6427 2.1975 1.9827 1.9827 1.2652 1.2652 1.3247
1.0694 1.0694 0.8267 0.8267 0.8187 0.7083 0.5360 0.5360 0.6111 0.5417
0.5417 0.0829 0.4450 0.3993 0.3786 0.3786 0.3417 0.1678 0.1703 0.1795
0.1852 0.2099 0.3125 0.3125 0.2307 0.2878 0.2786 0.2740 0.2607 0.2436
0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.78023036
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.42346538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70429270
PAW double counting = 61298.32066794 -59676.67519464
entropy T*S EENTRO = -0.00158458
eigenvalues EBANDS = -2518.40364228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29797414 eV
energy without entropy = -416.29638955 energy(sigma->0) = -416.29744594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6162
total energy-change (2. order) :-0.5723987E-03 (-0.4114622E-06)
number of electron 674.0000010 magnetization -0.0081331
augmentation part 200.1913960 magnetization -0.0049338
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.141841 electrons x Angstroem
Tr[quadrupol] -14391.330755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction -10.530662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15407E-02 rms(broyden)= 0.15404E-02
rms(prec ) = 0.21451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
19.9516 11.8824 3.4747 2.6447 2.0958 1.9115 1.9115 1.6037 1.3414 1.3414
1.0468 1.0468 0.8239 0.8239 0.8289 0.8289 0.5410 0.5410 0.5821 0.5821
0.5821 0.5821 0.0794 0.4312 0.3864 0.3825 0.1703 0.1678 0.1794 0.1852
0.2106 0.3278 0.3278 0.3137 0.3068 0.2281 0.2876 0.2797 0.2730 0.2606
0.2439 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.12106372
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.53977980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70399053
PAW double counting = 61298.11090998 -59676.46530176
entropy T*S EENTRO = -0.00157753
eigenvalues EBANDS = -2515.62857343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29854653 eV
energy without entropy = -416.29696901 energy(sigma->0) = -416.29802069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4045
total energy-change (2. order) :-0.1686920E-03 (-0.1576164E-06)
number of electron 674.0000010 magnetization -0.0055673
augmentation part 200.1914119 magnetization -0.0027481
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.142346 electrons x Angstroem
Tr[quadrupol] -14391.288575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000593 eV
added-field ion interaction -11.417562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85221E-03 rms(broyden)= 0.85165E-03
rms(prec ) = 0.10558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
19.9524 11.9108 3.6939 2.6412 2.1297 2.1297 1.6761 1.6761 1.4693 1.4693
1.0100 1.0100 0.8716 0.8716 0.8231 0.8231 0.5487 0.5487 0.5995 0.5995
0.5667 0.5667 0.0657 0.4586 0.4059 0.3966 0.3798 0.1703 0.1678 0.1795
0.1852 0.2105 0.2285 0.3320 0.3276 0.3135 0.3042 0.2883 0.2798 0.2607
0.2729 0.2437 0.2471 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.23416008
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.60818717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70402451
PAW double counting = 61298.14718612 -59676.50197255
entropy T*S EENTRO = -0.00157693
eigenvalues EBANDS = -2514.67307104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29871523 eV
energy without entropy = -416.29713829 energy(sigma->0) = -416.29818958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5607
total energy-change (2. order) :-0.1323681E-03 (-0.2341080E-06)
number of electron 674.0000010 magnetization -0.0111739
augmentation part 200.1914257 magnetization -0.0088726
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.142308 electrons x Angstroem
Tr[quadrupol] -14391.289521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000592 eV
added-field ion interaction -11.414504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84102E-03 rms(broyden)= 0.84040E-03
rms(prec ) = 0.11130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
12.1382 12.1382 3.7351 2.5881 2.1061 1.5009 1.5009 1.7200 1.3343 0.8990
0.8990 0.9859 0.9158 0.7908 0.6458 0.6458 0.6844 0.6163 0.6163 0.0405
0.5618 0.4707 0.4069 0.3822 0.1679 0.1702 0.1794 0.1852 0.3350 0.3350
0.3252 0.3140 0.3054 0.2324 0.2895 0.2756 0.2730 0.2485 0.2446 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.23721816
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.70337464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70423869
PAW double counting = 61298.21690237 -59676.57195838
entropy T*S EENTRO = -0.00157465
eigenvalues EBANDS = -2514.58102091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29884759 eV
energy without entropy = -416.29727295 energy(sigma->0) = -416.29832271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3383
total energy-change (2. order) :-0.7744972E-04 (-0.5055925E-07)
number of electron 674.0000010 magnetization -0.0076714
augmentation part 200.1914045 magnetization -0.0039347
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.142382 electrons x Angstroem
Tr[quadrupol] -14391.288490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000593 eV
added-field ion interaction -11.420466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69501E-03 rms(broyden)= 0.69435E-03
rms(prec ) = 0.73892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
12.2067 12.2067 3.8295 2.5881 2.0550 2.0550 1.4015 1.4015 1.3343 0.9489
0.9489 0.9946 0.9946 0.6291 0.6291 0.7383 0.7383 0.7072 0.5904 0.5904
0.0383 0.4871 0.4739 0.4051 0.3822 0.1853 0.1794 0.1678 0.1702 0.3308
0.3308 0.3206 0.3141 0.3034 0.2899 0.2327 0.2754 0.2733 0.2483 0.2448
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.23125593
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.75237136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70425701
PAW double counting = 61298.20688410 -59676.56186465
entropy T*S EENTRO = -0.00157657
eigenvalues EBANDS = -2514.52623126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29892504 eV
energy without entropy = -416.29734848 energy(sigma->0) = -416.29839952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3295
total energy-change (2. order) :-0.6415814E-04 (-0.4388103E-07)
number of electron 674.0000010 magnetization -0.0044722
augmentation part 200.1913837 magnetization -0.0017897
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.142170 electrons x Angstroem
Tr[quadrupol] -14391.309034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000591 eV
added-field ion interaction -10.979251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80398E-03 rms(broyden)= 0.80340E-03
rms(prec ) = 0.10625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
12.2812 12.2812 3.8193 2.5830 2.5830 2.0892 1.3190 1.3190 1.3445 1.1031
1.1031 1.0442 0.9095 0.9095 0.6169 0.6169 0.0429 0.7503 0.6576 0.6576
0.5855 0.5855 0.4614 0.4051 0.3838 0.1678 0.1794 0.1852 0.1703 0.3463
0.3306 0.3306 0.2313 0.2419 0.2447 0.2484 0.3161 0.3063 0.2976 0.2821
0.2704 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.67247235
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.79804700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70436597
PAW double counting = 61298.24908325 -59676.60395392
entropy T*S EENTRO = -0.00157714
eigenvalues EBANDS = -2514.92205447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29898920 eV
energy without entropy = -416.29741206 energy(sigma->0) = -416.29846349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) :-0.4524923E-04 (-0.3886336E-07)
number of electron 674.0000010 magnetization -0.0007576
augmentation part 200.1913647 magnetization 0.0010079
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.142012 electrons x Angstroem
Tr[quadrupol] -14391.327682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000590 eV
added-field ion interaction -10.543369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51500E-03 rms(broyden)= 0.51412E-03
rms(prec ) = 0.66273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
12.4218 12.2621 3.8104 2.7070 2.7070 2.1191 1.4334 1.4334 1.3219 1.1048
1.1048 1.0821 0.6464 0.6464 0.7859 0.7859 0.7988 0.7681 0.7681 0.0347
0.6122 0.5437 0.5437 0.4638 0.4051 0.1678 0.1702 0.1794 0.1852 0.3820
0.2268 0.3383 0.3293 0.3293 0.2422 0.2448 0.2484 0.3154 0.2650 0.2782
0.2748 0.3054 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10835555
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.79610522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70431169
PAW double counting = 61298.26418756 -59676.61863988
entropy T*S EENTRO = -0.00157738
eigenvalues EBANDS = -2515.36028853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29903445 eV
energy without entropy = -416.29745707 energy(sigma->0) = -416.29850866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.7537857E-04 (-0.6926016E-07)
number of electron 674.0000010 magnetization -0.0007827
augmentation part 200.1913029 magnetization -0.0000975
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.141815 electrons x Angstroem
Tr[quadrupol] -14391.367982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000588 eV
added-field ion interaction -9.682501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34690E-03 rms(broyden)= 0.34559E-03
rms(prec ) = 0.46130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
13.7005 11.8838 3.8847 3.0645 2.6276 2.1943 1.5115 1.5115 1.3707 1.1842
1.1842 1.0979 0.8725 0.8725 0.8634 0.6273 0.6273 0.7164 0.7164 0.0323
0.6013 0.6013 0.6159 0.4680 0.4373 0.4076 0.3842 0.1678 0.1702 0.1794
0.1852 0.3314 0.3314 0.2252 0.3228 0.3146 0.3051 0.2954 0.2402 0.2448
0.2482 0.2554 0.2753 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96922557
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.82741157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70439461
PAW double counting = 61298.28893134 -59676.64318047
entropy T*S EENTRO = -0.00157848
eigenvalues EBANDS = -2516.19021258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29910983 eV
energy without entropy = -416.29753135 energy(sigma->0) = -416.29858367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3463
total energy-change (2. order) :-0.1059524E-03 (-0.5738006E-07)
number of electron 674.0000010 magnetization 0.0004153
augmentation part 200.1912809 magnetization 0.0008887
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.141684 electrons x Angstroem
Tr[quadrupol] -14391.407994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000587 eV
added-field ion interaction -8.828064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23029E-03 rms(broyden)= 0.22830E-03
rms(prec ) = 0.26811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
12.1976 4.6044 4.0043 3.4169 2.1457 2.0109 1.2980 1.2980 1.4413 1.3204
0.7899 0.7899 0.9762 0.9762 0.8930 0.0304 0.6441 0.6441 0.6082 0.5699
0.4406 0.4406 0.4567 0.4109 0.3735 0.1679 0.1702 0.1833 0.3391 0.3194
0.3138 0.3016 0.2296 0.2364 0.2396 0.2474 0.2557 0.2885 0.2767 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.82366363
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.85521727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70439316
PAW double counting = 61298.28986796 -59676.64415672
entropy T*S EENTRO = -0.00157930
eigenvalues EBANDS = -2517.01690900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29921578 eV
energy without entropy = -416.29763648 energy(sigma->0) = -416.29868935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3125
total energy-change (2. order) :-0.6230356E-04 (-0.3341086E-07)
number of electron 674.0000010 magnetization 0.0011280
augmentation part 200.1912472 magnetization 0.0012052
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.141604 electrons x Angstroem
Tr[quadrupol] -14391.427443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000587 eV
added-field ion interaction -8.400587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14128E-03 rms(broyden)= 0.13802E-03
rms(prec ) = 0.15058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
12.2184 4.7030 3.9766 3.4909 2.0952 1.9768 1.7795 1.2607 1.2607 1.2324
1.0387 1.0387 0.7448 0.7448 0.8834 0.8588 0.0324 0.6258 0.6044 0.5358
0.5358 0.4755 0.4215 0.4215 0.3999 0.3777 0.1679 0.1702 0.1836 0.2041
0.3332 0.2312 0.2383 0.3193 0.2475 0.2552 0.3054 0.2967 0.2889 0.2691
0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25114089
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.86812828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70440979
PAW double counting = 61298.31633200 -59676.67070980
entropy T*S EENTRO = -0.00157889
eigenvalues EBANDS = -2517.43146555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29927809 eV
energy without entropy = -416.29769920 energy(sigma->0) = -416.29875179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2745
total energy-change (2. order) :-0.3463132E-04 (-0.2009987E-07)
number of electron 674.0000010 magnetization 0.0000225
augmentation part 200.1912329 magnetization -0.0000890
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.141497 electrons x Angstroem
Tr[quadrupol] -14391.447600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000586 eV
added-field ion interaction -7.972069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95737E-04 rms(broyden)= 0.90870E-04
rms(prec ) = 0.96615E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
12.2933 4.8591 3.9519 3.6345 2.1584 2.1584 2.0453 1.2454 1.2454 1.2294
1.2294 1.0885 0.7673 0.7673 0.8882 0.8783 0.0332 0.6660 0.6660 0.6114
0.6114 0.4341 0.4341 0.4659 0.1679 0.1702 0.1836 0.1949 0.4004 0.4004
0.3799 0.2307 0.2380 0.3304 0.2475 0.2551 0.2659 0.2766 0.2874 0.2954
0.3046 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.67965956
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.87311829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70442733
PAW double counting = 61298.32941869 -59676.68387663
entropy T*S EENTRO = -0.00157943
eigenvalues EBANDS = -2517.85496571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29931272 eV
energy without entropy = -416.29773328 energy(sigma->0) = -416.29878624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2918
total energy-change (2. order) :-0.4227487E-04 (-0.2857330E-07)
number of electron 674.0000010 magnetization -0.0007246
augmentation part 200.1912375 magnetization -0.0006012
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.141315 electrons x Angstroem
Tr[quadrupol] -14391.467637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000584 eV
added-field ion interaction -7.540203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14986E-03 rms(broyden)= 0.14680E-03
rms(prec ) = 0.19593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
12.2814 4.8604 4.0876 3.6310 2.4129 2.1754 2.0313 1.3389 1.3389 1.3047
1.3047 1.0109 0.7556 0.7556 0.9179 0.8790 0.7405 0.0347 0.6788 0.5971
0.5971 0.4768 0.4768 0.4354 0.4354 0.3984 0.1679 0.1702 0.1836 0.1949
0.3768 0.3508 0.2305 0.2384 0.2475 0.2552 0.2627 0.2769 0.2826 0.3258
0.2982 0.3046 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11152761
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.86365552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70434449
PAW double counting = 61298.33113756 -59676.68568768
entropy T*S EENTRO = -0.00157871
eigenvalues EBANDS = -2518.29616450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29935499 eV
energy without entropy = -416.29777628 energy(sigma->0) = -416.29882876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2855
total energy-change (2. order) :-0.2556569E-04 (-0.2524004E-07)
number of electron 674.0000010 magnetization -0.0005868
augmentation part 200.1912462 magnetization -0.0003154
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.140925 electrons x Angstroem
Tr[quadrupol] -14391.701540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000581 eV
added-field ion interaction -2.894276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39094E-03 rms(broyden)= 0.38977E-03
rms(prec ) = 0.56524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
12.2816 5.0287 4.3209 3.7231 2.5317 2.1690 2.0360 1.3166 1.3166 1.3705
1.3705 1.1090 1.1090 0.7335 0.7335 0.9105 0.8309 0.0077 0.6122 0.6122
0.6181 0.6181 0.4557 0.4557 0.4528 0.3996 0.3996 0.3715 0.1679 0.1702
0.1836 0.1949 0.2229 0.3350 0.3271 0.2365 0.3099 0.3047 0.2929 0.2808
0.2767 0.2476 0.2593 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75745735
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.86644323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70431864
PAW double counting = 61298.31662143 -59676.67119179
entropy T*S EENTRO = -0.00157847
eigenvalues EBANDS = -2522.93928623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29938056 eV
energy without entropy = -416.29780208 energy(sigma->0) = -416.29885440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2782
total energy-change (2. order) :-0.1343912E-04 (-0.1947080E-07)
number of electron 674.0000010 magnetization 0.0007283
augmentation part 200.1912442 magnetization 0.0009239
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.141053 electrons x Angstroem
Tr[quadrupol] -14391.786003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000582 eV
added-field ion interaction -1.213508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80143E-04 rms(broyden)= 0.74201E-04
rms(prec ) = 0.82880E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
12.3968 6.5244 6.2757 3.6475 2.4905 1.9713 1.9713 1.3260 1.3260 1.0432
1.0095 1.0095 0.8640 0.8640 0.0235 0.6821 0.6821 0.6378 0.6274 0.6274
0.4961 0.4224 0.4224 0.4326 0.1702 0.1678 0.3904 0.1979 0.3654 0.2297
0.2419 0.2499 0.2593 0.3259 0.3259 0.2780 0.2839 0.2981 0.3066 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43822477
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.85733712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70426114
PAW double counting = 61298.30414287 -59676.65860296
entropy T*S EENTRO = -0.00157910
eigenvalues EBANDS = -2524.62922535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29939400 eV
energy without entropy = -416.29781490 energy(sigma->0) = -416.29886763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2719
total energy-change (2. order) :-0.1262782E-04 (-0.1781004E-07)
number of electron 674.0000010 magnetization 0.0000414
augmentation part 200.1912273 magnetization -0.0000919
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.141264 electrons x Angstroem
Tr[quadrupol] -14391.806834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000584 eV
added-field ion interaction -0.793848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31962E-03 rms(broyden)= 0.31818E-03
rms(prec ) = 0.46464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
12.4215 6.5817 6.5817 3.7023 2.5169 1.9745 1.9745 1.4410 1.2440 1.1927
1.1927 0.9292 0.9292 0.8846 0.6983 0.6983 0.0191 0.6099 0.6099 0.6070
0.6070 0.4297 0.4297 0.4432 0.1702 0.1678 0.3986 0.1976 0.3812 0.3459
0.3459 0.2158 0.3234 0.2416 0.2498 0.2537 0.3051 0.2971 0.2839 0.2839
0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85788284
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.86279977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70428605
PAW double counting = 61298.31350298 -59676.66797115
entropy T*S EENTRO = -0.00158033
eigenvalues EBANDS = -2525.04344901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29940662 eV
energy without entropy = -416.29782629 energy(sigma->0) = -416.29887985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.4571368E-05 (-0.4807661E-08)
number of electron 674.0000010 magnetization 0.0000414
augmentation part 200.1912273 magnetization -0.0000919
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.141261 electrons x Angstroem
Tr[quadrupol] -14391.806781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000584 eV
added-field ion interaction -0.793831 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85789974
Ewald energy TEWEN = 353814.45008845
-Hartree energ DENC = -403736.86136504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70427044
PAW double counting = 61298.30834977 -59676.66280455
entropy T*S EENTRO = -0.00157999
eigenvalues EBANDS = -2525.04490332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29941120 eV
energy without entropy = -416.29783121 energy(sigma->0) = -416.29888453
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8435 2 -73.8359 3 -73.8365 4 -73.8469 5 -73.8444
6 -73.8471 7 -73.8404 8 -73.8478 9 -73.8535 10 -73.8342
11 -73.8454 12 -73.8328 13 -73.8496 14 -73.8428 15 -73.8479
16 -73.8380 17 -74.3568 18 -74.3704 19 -74.3544 20 -74.3579
21 -74.3560 22 -74.3692 23 -74.3528 24 -74.3742 25 -74.3589
26 -74.3578 27 -74.3608 28 -74.3569 29 -74.3687 30 -74.3651
31 -74.3651 32 -74.3678 33 -74.3833 34 -74.3578 35 -74.3831
36 -74.3632 37 -74.3563 38 -74.3481 39 -74.3597 40 -74.3602
41 -74.3591 42 -74.3574 43 -74.3605 44 -74.3575 45 -74.3436
46 -74.3590 47 -74.3844 48 -74.3508 49 -73.8591 50 -73.8310
51 -73.8733 52 -73.8424 53 -73.9042 54 -73.8144 55 -73.8535
56 -73.8454 57 -73.8446 58 -73.8415 59 -73.8432 60 -73.8394
61 -73.8538 62 -73.8784 63 -73.8271 64 -73.8507 65 -39.4928
66 -40.0370 67 -39.7120 68 -40.1456 69 -76.5363 70 -76.3536
71 -76.5902 72 -76.4321 73 -95.2248
E-fermi : -0.1920 XC(G=0): -5.1309 alpha+bet : -5.3850
Fermi energy: -0.1920302205
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5828 1.00000
2 -21.2177 1.00000
3 -20.8762 1.00000
4 -19.9685 1.00000
5 -11.8633 1.00000
6 -9.8176 1.00000
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321 -0.3212 1.00079
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326 -0.1566 0.03735
327 -0.1548 0.02548
328 -0.1509 0.00440
329 -0.1481 -0.00761
330 -0.1459 -0.01523
331 -0.1450 -0.01787
332 -0.1438 -0.02115
333 -0.1366 -0.03299
334 -0.1352 -0.03409
335 -0.1285 -0.03516
336 -0.0926 -0.00827
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350 0.1143 -0.00000
351 0.1168 -0.00000
352 0.1186 -0.00000
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354 0.3940 -0.00000
355 0.3957 -0.00000
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375 2.1994 0.00000
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378 2.2491 0.00000
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384 2.4437 0.00000
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386 2.5419 0.00000
387 2.5506 0.00000
388 2.5570 0.00000
389 2.8859 0.00000
390 2.8910 0.00000
391 2.9026 0.00000
392 3.4904 0.00000
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394 3.5245 0.00000
395 3.5414 0.00000
396 3.5622 0.00000
397 3.5931 0.00000
398 4.3523 0.00000
399 4.4456 0.00000
400 4.4760 0.00000
401 4.4988 0.00000
402 4.5376 0.00000
403 4.5845 0.00000
404 4.7197 0.00000
405 4.8710 0.00000
406 5.1006 0.00000
407 5.2511 0.00000
408 5.3526 0.00000
409 5.3758 0.00000
410 5.4026 0.00000
411 5.4129 0.00000
412 5.4340 0.00000
413 5.4472 0.00000
414 5.5223 0.00000
415 5.7752 0.00000
416 5.8381 0.00000
417 5.8464 0.00000
418 5.8904 0.00000
419 5.9518 0.00000
420 5.9617 0.00000
421 5.9770 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71784
E6 (eV) : -19.9425
E8 (eV) : -17.7754
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389287.78612388710.21559************ -360.52426 -193.01383 -39.27094
Hartree399568.22737399115.54308************ -263.31441 -167.23885 11.35309
E(xc) -2990.95266 -2991.21687 -3009.51881 -0.41507 -0.29501 -0.21206
Local ************************806971.20277 609.37112 356.29079 20.28485
n-local 308.39531 303.76408 240.90139 1.81233 3.19093 0.44995
augment 3336.01967 3337.68271 3449.96686 0.07434 -0.98939 -0.34274
Kinetic 9862.89680 9871.20473 10150.19087 12.46169 1.86554 8.01198
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69210 -39.62341 -26.75083 0.02316 0.01737 -0.01765
-------------------------------------------------------------------------------------
Total -66.86660 -65.17088 -0.99765 -0.51110 -0.17245 0.25649
in kB -34.64071 -33.76223 -0.51684 -0.26478 -0.08934 0.13288
external pressure = -22.97 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.540E+00 0.137E+01 0.287E+04 -.530E+00 -.135E+01 -.287E+04 -.876E-02 -.208E-01 -.108E+01 -.307E-04 0.311E-03 -.461E-02
-.938E+00 0.233E+01 0.287E+04 0.944E+00 -.230E+01 -.287E+04 -.426E-02 -.334E-01 -.105E+01 -.121E-03 -.520E-03 -.451E-02
0.170E+01 0.914E+00 0.287E+04 -.169E+01 -.906E+00 -.287E+04 -.127E-01 -.679E-02 -.105E+01 -.654E-04 0.553E-03 -.448E-02
-.270E-01 -.211E+01 0.287E+04 0.300E-01 0.211E+01 -.287E+04 -.988E-03 -.274E-02 -.102E+01 0.719E-04 0.310E-03 -.483E-02
0.158E+00 -.150E+01 0.288E+04 -.183E+00 0.152E+01 -.287E+04 0.281E-01 -.158E-01 -.102E+01 0.267E-03 -.455E-03 -.470E-02
-.145E+01 -.810E+00 0.287E+04 0.143E+01 0.802E+00 -.287E+04 0.200E-01 0.677E-02 -.100E+01 0.267E-03 0.440E-03 -.495E-02
0.624E+00 -.208E+01 0.288E+04 -.617E+00 0.209E+01 -.288E+04 -.473E-02 -.142E-01 -.102E+01 -.102E-03 -.489E-03 -.449E-02
-.162E+01 0.162E+01 0.287E+04 0.162E+01 -.162E+01 -.287E+04 0.435E-02 -.168E-02 -.107E+01 0.151E-04 0.431E-03 -.459E-02
-.851E+00 0.160E+01 0.288E+04 0.864E+00 -.158E+01 -.288E+04 -.122E-01 -.252E-01 -.104E+01 -.139E-03 -.339E-03 -.426E-02
-.622E+00 0.130E+01 0.287E+04 0.621E+00 -.131E+01 -.287E+04 0.156E-02 0.838E-02 -.993E+00 0.819E-04 0.674E-03 -.449E-02
0.969E+00 0.840E+00 0.288E+04 -.975E+00 -.821E+00 -.288E+04 0.708E-02 -.201E-01 -.103E+01 0.102E-03 -.241E-03 -.423E-02
0.413E+00 -.205E+01 0.106E+04 -.418E+00 0.206E+01 -.106E+04 0.625E-02 -.125E-01 -.374E+00 0.309E-03 -.367E-03 -.167E-01
-.201E+01 0.305E+00 0.107E+04 0.201E+01 -.283E+00 -.107E+04 -.625E-02 -.225E-01 -.419E+00 0.258E-04 -.857E-03 -.166E-01
-.257E+01 -.271E+01 0.107E+04 0.257E+01 0.274E+01 -.107E+04 -.392E-02 -.338E-01 -.370E+00 -.327E-03 -.358E-03 -.165E-01
0.408E+01 0.612E+00 0.107E+04 -.406E+01 -.576E+00 -.107E+04 -.149E-01 -.358E-01 -.337E+00 0.426E-03 -.752E-03 -.166E-01
-.162E+00 0.167E+01 0.106E+04 0.161E+00 -.167E+01 -.106E+04 0.202E-02 0.612E-02 -.391E+00 -.102E-04 0.989E-03 -.166E-01
0.322E+01 0.424E+01 0.107E+04 -.317E+01 -.424E+01 -.107E+04 -.494E-01 -.283E-02 -.406E+00 0.108E-03 0.609E-03 -.165E-01
0.534E+00 -.137E+01 0.107E+04 -.515E+00 0.139E+01 -.107E+04 -.205E-01 -.245E-01 -.351E+00 -.181E-03 0.751E-03 -.166E-01
0.145E+01 0.245E+01 0.106E+04 -.138E+01 -.244E+01 -.106E+04 -.685E-01 -.579E-02 -.441E+00 0.155E-03 0.277E-03 -.167E-01
-.380E+01 0.173E+00 0.108E+04 0.378E+01 -.129E+00 -.108E+04 0.257E-01 -.438E-01 -.395E+00 -.500E-03 -.712E-03 -.164E-01
-.603E+00 -.598E+01 0.107E+04 0.608E+00 0.597E+01 -.107E+04 -.323E-02 0.338E-02 -.355E+00 -.277E-03 -.554E-03 -.165E-01
0.164E+01 0.544E+00 0.108E+04 -.165E+01 -.544E+00 -.108E+04 0.583E-02 -.164E-03 -.320E+00 0.470E-04 -.629E-03 -.164E-01
0.267E+01 -.533E+01 0.107E+04 -.267E+01 0.532E+01 -.107E+04 0.504E-02 0.772E-02 -.358E+00 0.295E-03 -.543E-03 -.168E-01
-.317E+01 0.393E+01 0.106E+04 0.316E+01 -.392E+01 -.106E+04 0.127E-01 -.148E-02 -.408E+00 -.106E-03 0.294E-03 -.168E-01
-.334E+00 0.782E+00 0.106E+04 0.319E+00 -.802E+00 -.106E+04 0.172E-01 0.199E-01 -.426E+00 0.148E-03 0.710E-03 -.169E-01
-.104E+01 0.557E+01 0.107E+04 0.996E+00 -.557E+01 -.107E+04 0.445E-01 0.640E-02 -.410E+00 -.156E-03 0.654E-03 -.166E-01
0.751E-01 -.264E+01 0.105E+04 -.722E-01 0.255E+01 -.105E+04 -.407E-02 0.921E-01 -.507E+00 0.433E-04 0.482E-03 -.169E-01
0.100E+02 0.174E+02 -.742E+03 -.998E+01 -.174E+02 0.741E+03 -.285E-01 0.958E-02 0.315E+00 0.106E-03 0.199E-03 -.171E-01
0.154E+02 -.559E+01 -.735E+03 -.154E+02 0.559E+01 0.735E+03 0.129E-01 -.228E-02 0.368E+00 0.386E-03 -.874E-03 -.172E-01
0.102E+02 0.961E+01 -.767E+03 -.103E+02 -.961E+01 0.766E+03 0.345E-01 -.894E-02 0.377E+00 0.245E-03 -.467E-04 -.171E-01
0.232E+01 -.362E+01 -.764E+03 -.235E+01 0.360E+01 0.764E+03 0.264E-01 0.271E-01 0.415E+00 0.103E-03 -.800E-03 -.168E-01
0.264E+01 0.146E+02 -.778E+03 -.262E+01 -.146E+02 0.778E+03 -.218E-01 0.137E-01 0.373E+00 -.183E-03 0.948E-03 -.167E-01
-.379E+01 -.546E+01 -.780E+03 0.379E+01 0.545E+01 0.780E+03 0.260E-02 0.750E-02 0.402E+00 -.192E-03 0.140E-03 -.164E-01
0.329E+01 0.642E+01 -.781E+03 -.329E+01 -.645E+01 0.781E+03 0.933E-03 0.276E-01 0.384E+00 0.219E-04 0.805E-03 -.168E-01
0.672E+01 -.593E+01 -.774E+03 -.670E+01 0.600E+01 0.774E+03 -.152E-01 -.615E-01 0.393E+00 0.743E-04 -.487E-04 -.168E-01
-.160E+02 -.808E+01 -.745E+03 0.160E+02 0.807E+01 0.745E+03 -.114E-01 0.208E-01 0.429E+00 -.444E-03 -.694E-03 -.165E-01
-.926E+01 0.145E+02 -.741E+03 0.935E+01 -.145E+02 0.740E+03 -.862E-01 0.897E-02 0.427E+00 -.328E-03 0.264E-03 -.168E-01
-.224E+01 -.975E+01 -.720E+03 0.223E+01 0.978E+01 0.720E+03 0.151E-01 -.191E-01 0.299E+00 -.471E-04 -.788E-03 -.169E-01
-.103E+02 0.592E+01 -.771E+03 0.103E+02 -.598E+01 0.771E+03 0.175E-02 0.704E-01 0.408E+00 -.260E-04 0.315E-04 -.169E-01
-.632E+01 -.157E+02 -.756E+03 0.631E+01 0.158E+02 0.755E+03 0.224E-02 -.832E-01 0.463E+00 -.137E-03 -.181E-03 -.166E-01
-.176E+01 -.140E+01 -.786E+03 0.173E+01 0.140E+01 0.786E+03 0.209E-01 -.888E-03 0.378E+00 0.203E-03 0.618E-03 -.169E-01
0.374E+01 -.195E+02 -.775E+03 -.374E+01 0.194E+02 0.774E+03 -.111E-03 0.959E-01 0.214E+00 0.255E-03 -.332E-03 -.169E-01
-.407E+01 0.673E+01 -.783E+03 0.409E+01 -.673E+01 0.783E+03 -.151E-01 -.610E-02 0.376E+00 -.426E-04 0.758E-03 -.169E-01
0.142E+02 0.586E+02 -.242E+04 -.142E+02 -.592E+02 0.242E+04 0.194E-02 0.531E+00 0.158E+01 0.190E-03 -.402E-04 -.536E-02
0.283E+02 0.605E+02 -.260E+04 -.282E+02 -.607E+02 0.260E+04 -.275E-01 0.156E+00 0.976E+00 0.801E-04 0.522E-03 -.507E-02
0.704E+02 0.549E+02 -.251E+04 -.709E+02 -.557E+02 0.250E+04 0.440E+00 0.812E+00 0.215E+01 0.275E-03 -.335E-03 -.544E-02
-.122E+02 0.685E+02 -.258E+04 0.122E+02 -.685E+02 0.258E+04 -.289E-01 0.434E-01 0.906E+00 -.248E-03 0.748E-03 -.490E-02
0.236E+02 -.838E+02 -.246E+04 -.233E+02 0.847E+02 0.246E+04 -.331E+00 -.806E+00 0.230E+01 0.491E-03 -.637E-03 -.503E-02
0.109E+02 -.238E+02 -.262E+04 -.110E+02 0.239E+02 0.262E+04 0.607E-01 -.797E-01 0.884E+00 -.710E-05 0.182E-03 -.469E-02
0.516E+02 -.266E+02 -.257E+04 -.520E+02 0.269E+02 0.257E+04 0.384E+00 -.227E+00 0.118E+01 -.291E-04 -.463E-03 -.504E-02
0.871E+01 0.865E+01 -.264E+04 -.873E+01 -.861E+01 0.264E+04 0.208E-01 -.445E-01 0.970E+00 -.224E-03 0.335E-03 -.471E-02
0.125E+02 0.174E+02 -.264E+04 -.125E+02 -.175E+02 0.264E+04 0.391E-01 0.109E+00 0.972E+00 0.204E-03 0.347E-03 -.509E-02
-.264E+01 0.125E+02 -.262E+04 0.254E+01 -.125E+02 0.262E+04 0.967E-01 0.126E-01 0.982E+00 -.118E-03 -.206E-03 -.509E-02
-.290E+02 0.196E+02 -.263E+04 0.290E+02 -.196E+02 0.263E+04 0.259E-01 0.196E-01 0.953E+00 -.377E-04 0.595E-03 -.495E-02
-.818E+02 0.241E+02 -.252E+04 0.820E+02 -.242E+02 0.252E+04 -.127E+00 0.910E-01 0.684E+00 -.357E-03 0.299E-04 -.498E-02
-.126E+02 -.234E+02 -.263E+04 0.127E+02 0.235E+02 0.263E+04 -.317E-01 -.497E-01 0.946E+00 -.908E-04 0.556E-04 -.484E-02
-.441E+02 -.868E+02 -.247E+04 0.445E+02 0.869E+02 0.247E+04 -.424E+00 -.281E-01 0.196E+00 -.989E-04 -.589E-03 -.508E-02
-.663E+01 -.526E+02 -.262E+04 0.669E+01 0.527E+02 0.262E+04 -.597E-01 -.129E+00 0.941E+00 0.319E-03 -.126E-03 -.480E-02
-.375E+02 -.297E+02 -.261E+04 0.375E+02 0.297E+02 0.261E+04 -.300E-01 -.260E-01 0.909E+00 -.380E-03 -.415E-03 -.474E-02
-.195E+02 0.265E+02 -.225E+03 0.190E+02 -.261E+02 0.221E+03 0.817E+00 -.152E+01 0.474E+01 -.289E-05 -.317E-05 0.449E-03
-.598E+02 -.494E+02 -.257E+03 0.649E+02 0.534E+02 0.252E+03 -.439E+01 -.318E+01 0.500E+01 -.560E-05 -.369E-04 0.387E-03
-.311E+02 0.312E+02 -.319E+03 0.379E+02 -.347E+02 0.322E+03 -.674E+01 0.356E+01 -.306E+01 0.712E-04 -.455E-04 0.477E-03
0.235E+02 -.905E+02 -.335E+03 -.242E+02 0.983E+02 0.338E+03 0.569E+00 -.771E+01 -.309E+01 0.161E-04 0.243E-04 0.500E-03
-.236E+02 -.126E+03 -.168E+04 -.322E+01 0.119E+03 0.168E+04 0.256E+02 0.741E+01 -.314E+01 0.703E-04 -.976E-04 0.259E-02
0.165E+03 -.668E+01 -.182E+04 -.195E+03 -.145E+02 0.179E+04 0.298E+02 0.213E+02 0.253E+02 0.133E-03 -.233E-03 0.282E-02
-.198E+03 0.279E+03 -.167E+04 0.219E+03 -.317E+03 0.167E+04 -.212E+02 0.382E+02 -.760E+01 -.179E-04 -.351E-04 0.278E-02
0.259E+03 0.337E+02 -.166E+04 -.307E+03 -.400E+02 0.167E+04 0.487E+02 0.625E+01 -.108E+02 -.134E-04 -.813E-04 0.293E-02
-.180E+03 -.152E+03 -.173E+04 0.183E+03 0.162E+03 0.175E+04 -.293E+01 -.891E+01 -.131E+02 0.381E-04 -.568E-04 0.283E-02
-----------------------------------------------------------------------------------------------
-.702E+02 -.556E+02 0.567E+01 0.853E-13 0.114E-12 0.180E-10 0.702E+02 0.556E+02 -.500E+01 0.255E-03 -.558E-03 -.673E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00210 6.36542 0.01814 0.001885 -0.000908 -0.008212
9.61886 8.76637 0.01597 0.002211 -0.001687 -0.004796
8.23243 6.36659 0.01685 0.001447 -0.000514 -0.009185
6.84465 8.76662 0.02527 0.000833 -0.001685 -0.006159
12.38747 3.96438 0.01959 0.002034 -0.000366 -0.006297
11.00385 1.56234 0.03027 0.001424 -0.000276 -0.003874
9.61791 3.96418 0.02021 0.001430 -0.000324 -0.008824
2.68878 1.56537 0.01947 0.001028 0.001024 -0.008673
15.16066 8.76612 0.03098 0.002055 -0.001054 -0.004407
13.77260 6.36713 0.01598 0.003044 -0.000825 -0.004958
12.38771 8.76581 0.02331 0.002352 -0.000820 -0.004650
5.45948 6.36630 0.01469 0.002091 0.000296 -0.007403
8.23121 1.56259 0.02562 0.001857 -0.000600 -0.006087
6.84683 3.96367 0.01816 0.001182 -0.000330 -0.012375
5.45997 1.56281 0.02339 0.001193 -0.000716 -0.009610
4.07346 3.96407 0.01340 0.000759 -0.000842 -0.011147
12.38803 7.16078 2.31583 0.001938 -0.000592 -0.007846
11.00326 4.75746 2.31470 0.000205 -0.000885 -0.011815
9.61830 7.16400 2.31150 -0.001491 -0.003268 -0.004520
13.77448 4.76009 2.30626 -0.000539 -0.000508 -0.007981
11.00338 9.56117 2.32204 0.001276 0.000853 -0.007769
4.07612 2.36111 2.31551 -0.002525 -0.000451 -0.011958
8.23381 9.56582 2.31256 -0.001393 -0.001475 -0.009554
12.39231 2.35780 2.32054 -0.006677 0.003266 -0.004084
8.23100 4.76028 2.30970 -0.001628 -0.000082 -0.008493
6.84356 7.16068 2.31286 0.001936 -0.000492 -0.004040
5.45808 4.75933 2.30405 -0.001500 -0.000658 -0.015512
15.16063 7.15889 2.31635 0.000675 0.000596 -0.003892
9.61866 2.35622 2.32060 -0.000380 0.002399 -0.008418
13.77376 9.56040 2.32551 0.001796 -0.000140 -0.006607
6.84541 2.35878 2.31827 0.001510 0.000818 -0.011179
16.54711 9.55456 2.33371 -0.001146 -0.000656 -0.006229
5.45954 3.15136 4.56637 -0.000007 -0.000592 -0.012848
4.06863 5.55286 4.55349 -0.000250 -0.000381 -0.002036
2.68242 3.15209 4.57030 -0.007578 -0.001282 -0.014073
12.38366 5.55090 4.56560 -0.001454 0.001383 -0.008834
6.84647 0.75616 4.58387 -0.001684 0.000408 -0.010400
11.00231 7.95652 4.57741 -0.001710 -0.002021 -0.009398
4.07237 0.75769 4.57859 -0.002534 -0.003758 -0.011846
13.77344 7.96132 4.57570 -0.000661 -0.000952 -0.006066
9.62031 5.55285 4.56268 -0.015804 0.007280 0.012492
8.23887 3.15140 4.56774 -0.000369 0.002583 -0.011078
6.84345 5.55513 4.55501 0.005225 0.007872 0.010074
11.00340 3.14767 4.57715 -0.006792 0.005047 -0.002773
8.23092 7.96943 4.55992 0.000431 -0.025738 0.023079
1.29920 0.75419 4.58319 -0.000860 -0.002396 -0.010771
5.45884 7.94883 4.59087 -0.000304 -0.001215 -0.003968
9.61796 0.75230 4.58831 0.001491 -0.001361 -0.008241
6.84559 3.93531 6.83432 -0.010782 0.002578 -0.024259
5.45609 1.54317 6.88051 0.000115 -0.001279 -0.011209
4.05306 3.93543 6.83529 -0.004080 -0.009325 -0.020722
8.23065 1.54792 6.88586 -0.000148 -0.002866 -0.025950
5.45213 6.34482 6.85342 0.006802 -0.000015 -0.010288
15.15284 8.75366 6.88923 -0.000958 -0.003017 -0.005765
13.75184 6.35773 6.84017 0.000538 -0.003569 -0.003840
12.38337 8.75523 6.88282 -0.001069 -0.001832 -0.007692
2.67938 1.54395 6.88009 -0.001552 -0.000737 -0.013117
12.37766 3.94910 6.87321 -0.000496 0.000013 -0.007138
10.99787 1.54913 6.88699 -0.006019 0.001944 -0.008285
9.61994 3.94776 6.87378 0.021929 -0.002489 -0.076670
9.61556 8.75608 6.87554 -0.010590 -0.015714 -0.011175
8.24391 6.36555 6.82977 -0.011318 0.040685 -0.058875
6.84577 8.75505 6.88065 0.004470 -0.017065 -0.010598
11.00029 6.35290 6.87355 -0.014205 -0.004772 -0.001716
8.27189 3.72203 9.72607 0.345821 -1.082884 -0.123690
8.28735 5.44968 8.82868 0.767706 0.780642 -0.020512
5.54402 4.89700 9.60246 0.114876 0.061253 0.029144
4.68969 6.19510 9.59956 -0.080393 0.085599 0.132601
7.68894 5.01288 9.48063 -1.259367 -0.037575 0.583861
4.73301 5.29761 9.22571 -0.070876 0.071068 0.020656
8.50399 3.28805 10.67758 -0.082856 -0.172076 0.327382
6.39651 4.38673 11.57401 0.574307 -0.056355 0.089429
7.82000 4.57863 11.31034 -0.267879 0.393809 -0.428335
-----------------------------------------------------------------------------------
total drift: -0.000293 -0.000129 -0.006139
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0172495524 eV
energy without entropy= -454.0156695667 energy(sigma->0) = -454.01672289
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.198 7.837
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.215 7.802
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.215 7.203 7.793
53 0.362 0.215 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.209 7.801
61 0.376 0.216 7.202 7.793
62 0.382 0.225 7.216 7.823
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.794
65 1.076 0.812 0.388 2.276
66 1.155 0.694 0.346 2.195
67 1.160 0.643 0.351 2.154
68 1.180 0.630 0.353 2.164
69 0.151 0.632 0.000 0.783
70 0.147 0.639 0.000 0.787
71 0.152 0.630 0.000 0.782
72 0.154 0.623 0.000 0.778
73 0.529 0.671 0.090 1.290
--------------------------------------------------
tot 29.39 21.59 462.38 513.36
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 -0.000 0.000 0.000
68 -0.000 -0.000 -0.000 -0.000
69 0.000 0.000 0.000 0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6051.567
User time (sec): 4687.802
System time (sec): 1363.765
Elapsed time (sec): 6053.970
Maximum memory used (kb): 212028.
Average memory used (kb): N/A
Minor page faults: 222541
Major page faults: 0
Voluntary context switches: 3474